ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;6-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-4,5,7,7a-tetrahydro-3aH-[1,2]oxazolo[5,4-c]pyridin-3-one;5-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-one;(2S)-2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]propanoic acid;3-[1-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-4H-1,2,4-oxadiazol-5-one;[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid

C210H254F30N22O31S — CID 159107662

IUPACethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;6-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-4,5,7,7a-tetrahydro-3aH-[1,2]oxazolo[5,4-c]pyridin-3-one;5-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-one;(2S)-2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]propanoic acid;3-[1-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-4H-1,2,4-oxadiazol-5-one;[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid
SMILESCC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(SOOO)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(c3cccnc3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(c3noc(=O)[nH]3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC3C(=O)NOC3C2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCc3o[nH]c(=O)c3C2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(N[C@@H](C)C(=O)O)CC2)C1.CCOC(=O)c1cccc(C2CCN([C@@H]3CC[C@](CC(F)(F)F)(C(=O)N4COc5ccc(C(F)(F)F)cc5C4)C3)CC2)c1.O=C(O)c1cccc(C2CCN([C@@H]3CC[C@](CC(F)(F)F)(C(=O)N4COc5ccc(C(F)(F)F)cc5C4)C3)CC2)c1
InChIInChI=1S/C31H34F6N2O4.C29H30F6N2O4.C28H34F3N3O2.C26H36F3N3O4.C25H31F3N4O4.C24H28F3N3O4.C24H30F3N3O4.C23H31F3N2O5S/c1-2-42-27(40)22-5-3-4-21(14-22)20-9-12-38(13-10-20)25-8-11-29(16-25,18-30(32,33)34)28(41)39-17-23-15-24(31(35,36)37)6-7-26(23)43-19-39;30-28(31,32)16-27(26(40)37-15-21-13-22(29(33,34)35)4-5-24(21)41-17-37)9-6-23(14-27)36-10-7-18(8-11-36)19-2-1-3-20(12-19)25(38)39;1-19(2)27(26(35)34-17-22-14-23(28(29,30)31)5-6-25(22)36-18-34)10-7-24(15-27)33-12-8-20(9-13-33)21-4-3-11-32-16-21;1-16(2)25(9-6-21(13-25)31-10-7-20(8-11-31)30-17(3)23(33)34)24(35)32-14-18-12-19(26(27,28)29)4-5-22(18)36-15-32;1-15(2)24(22(33)32-13-17-11-18(25(26,27)28)3-4-20(17)35-14-32)8-5-19(12-24)31-9-6-16(7-10-31)21-29-23(34)36-30-21;1-14(2)23(7-5-17(10-23)29-8-6-20-18(12-29)21(31)28-34-20)22(32)30-11-15-9-16(24(25,26)27)3-4-19(15)33-13-30;1-14(2)23(7-5-17(10-23)29-8-6-18-20(12-29)34-28-21(18)31)22(32)30-11-15-9-16(24(25,26)27)3-4-19(15)33-13-30;1-15(2)22(8-5-18(12-22)27-9-6-19(7-10-27)34-33-32-30)21(29)28-13-16-11-17(23(24,25)26)3-4-20(16)31-14-28/h3-7,14-15,20,25H,2,8-13,16-19H2,1H3;1-5,12-13,18,23H,6-11,14-17H2,(H,38,39);3-6,11,14,16,19-20,24H,7-10,12-13,15,17-18H2,1-2H3;4-5,12,16-17,20-21,30H,6-11,13-15H2,1-3H3,(H,33,34);3-4,11,15-16,19H,5-10,12-14H2,1-2H3,(H,29,30,34);3-4,9,14,17H,5-8,10-13H2,1-2H3,(H,28,31);3-4,9,14,17-18,20H,5-8,10-13H2,1-2H3,(H,28,31);3-4,11,15,18-19,30H,5-10,12-14H2,1-2H3/t25-,29+;23-,27+;24?,27-;17-,21+,25-;19?,24-;17?,23-;17?,18?,20?,23-;18?,22-/m11000000/s1
InChIKeyKECATVOZGJBCAW-ROKQLFMUSA-N
MW4184.47 g/mol
LogP39.84
Rot. Bonds37

About ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;6-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-4,5,7,7a-tetrahydro-3aH-[1,2]oxazolo[5,4-c]pyridin-3-one;5-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-one;(2S)-2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]propanoic acid;3-[1-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-4H-1,2,4-oxadiazol-5-one;[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid

ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;6-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-4,5,7,7a-tetrahydro-3aH-[1,2]oxazolo[5,4-c]pyridin-3-one;5-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-one;(2S)-2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]propanoic acid;3-[1-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-4H-1,2,4-oxadiazol-5-one;[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid (PubChem CID 159107662) has the molecular formula C210H254F30N22O31S and a molecular weight of 4184.47 g/mol. Its IUPAC name is ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;6-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-4,5,7,7a-tetrahydro-3aH-[1,2]oxazolo[5,4-c]pyridin-3-one;5-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-one;(2S)-2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]propanoic acid;3-[1-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-4H-1,2,4-oxadiazol-5-one;[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Nameethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;6-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-4,5,7,7a-tetrahydro-3aH-[1,2]oxazolo[5,4-c]pyridin-3-one;5-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-one;(2S)-2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]propanoic acid;3-[1-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-4H-1,2,4-oxadiazol-5-one;[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid
PubChem CID159107662
Molecular FormulaC210H254F30N22O31S
Molecular Weight4184.47 g/mol
Exact Mass4181.82
IUPAC Nameethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;6-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-4,5,7,7a-tetrahydro-3aH-[1,2]oxazolo[5,4-c]pyridin-3-one;5-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-one;(2S)-2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]propanoic acid;3-[1-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-4H-1,2,4-oxadiazol-5-one;[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid
SMILESCC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(SOOO)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(c3cccnc3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(c3noc(=O)[nH]3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC3C(=O)NOC3C2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCc3o[nH]c(=O)c3C2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(N[C@@H](C)C(=O)O)CC2)C1.CCOC(=O)c1cccc(C2CCN([C@@H]3CC[C@](CC(F)(F)F)(C(=O)N4COc5ccc(C(F)(F)F)cc5C4)C3)CC2)c1.O=C(O)c1cccc(C2CCN([C@@H]3CC[C@](CC(F)(F)F)(C(=O)N4COc5ccc(C(F)(F)F)cc5C4)C3)CC2)c1
InChIInChI=1S/C31H34F6N2O4.C29H30F6N2O4.C28H34F3N3O2.C26H36F3N3O4.C25H31F3N4O4.C24H28F3N3O4.C24H30F3N3O4.C23H31F3N2O5S/c1-2-42-27(40)22-5-3-4-21(14-22)20-9-12-38(13-10-20)25-8-11-29(16-25,18-30(32,33)34)28(41)39-17-23-15-24(31(35,36)37)6-7-26(23)43-19-39;30-28(31,32)16-27(26(40)37-15-21-13-22(29(33,34)35)4-5-24(21)41-17-37)9-6-23(14-27)36-10-7-18(8-11-36)19-2-1-3-20(12-19)25(38)39;1-19(2)27(26(35)34-17-22-14-23(28(29,30)31)5-6-25(22)36-18-34)10-7-24(15-27)33-12-8-20(9-13-33)21-4-3-11-32-16-21;1-16(2)25(9-6-21(13-25)31-10-7-20(8-11-31)30-17(3)23(33)34)24(35)32-14-18-12-19(26(27,28)29)4-5-22(18)36-15-32;1-15(2)24(22(33)32-13-17-11-18(25(26,27)28)3-4-20(17)35-14-32)8-5-19(12-24)31-9-6-16(7-10-31)21-29-23(34)36-30-21;1-14(2)23(7-5-17(10-23)29-8-6-20-18(12-29)21(31)28-34-20)22(32)30-11-15-9-16(24(25,26)27)3-4-19(15)33-13-30;1-14(2)23(7-5-17(10-23)29-8-6-18-20(12-29)34-28-21(18)31)22(32)30-11-15-9-16(24(25,26)27)3-4-19(15)33-13-30;1-15(2)22(8-5-18(12-22)27-9-6-19(7-10-27)34-33-32-30)21(29)28-13-16-11-17(23(24,25)26)3-4-20(16)31-14-28/h3-7,14-15,20,25H,2,8-13,16-19H2,1H3;1-5,12-13,18,23H,6-11,14-17H2,(H,38,39);3-6,11,14,16,19-20,24H,7-10,12-13,15,17-18H2,1-2H3;4-5,12,16-17,20-21,30H,6-11,13-15H2,1-3H3,(H,33,34);3-4,11,15-16,19H,5-10,12-14H2,1-2H3,(H,29,30,34);3-4,9,14,17H,5-8,10-13H2,1-2H3,(H,28,31);3-4,9,14,17-18,20H,5-8,10-13H2,1-2H3,(H,28,31);3-4,11,15,18-19,30H,5-10,12-14H2,1-2H3/t25-,29+;23-,27+;24?,27-;17-,21+,25-;19?,24-;17?,23-;17?,18?,20?,23-;18?,22-/m11000000/s1
InChIKeyKECATVOZGJBCAW-ROKQLFMUSA-N
XLogP39.84
TPSA569.97 Ų
H-Bond Donors7
H-Bond Acceptors41
Rotatable Bonds37
Heavy Atoms294
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004184.47
LogP ≤ 539.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1041

Analyze ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;6-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-4,5,7,7a-tetrahydro-3aH-[1,2]oxazolo[5,4-c]pyridin-3-one;5-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-one;(2S)-2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]propanoic acid;3-[1-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-4H-1,2,4-oxadiazol-5-one;[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;6-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-4,5,7,7a-tetrahydro-3aH-[1,2]oxazolo[5,4-c]pyridin-3-one;5-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-one;(2S)-2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]propanoic acid;3-[1-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-4H-1,2,4-oxadiazol-5-one;[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid?
The IUPAC name of ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;6-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-4,5,7,7a-tetrahydro-3aH-[1,2]oxazolo[5,4-c]pyridin-3-one;5-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-one;(2S)-2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]propanoic acid;3-[1-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-4H-1,2,4-oxadiazol-5-one;[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid (CID 159107662) is ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;6-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-4,5,7,7a-tetrahydro-3aH-[1,2]oxazolo[5,4-c]pyridin-3-one;5-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-one;(2S)-2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]propanoic acid;3-[1-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-4H-1,2,4-oxadiazol-5-one;[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;6-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-4,5,7,7a-tetrahydro-3aH-[1,2]oxazolo[5,4-c]pyridin-3-one;5-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-one;(2S)-2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]propanoic acid;3-[1-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-4H-1,2,4-oxadiazol-5-one;[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;6-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-4,5,7,7a-tetrahydro-3aH-[1,2]oxazolo[5,4-c]pyridin-3-one;5-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-one;(2S)-2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]propanoic acid;3-[1-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-4H-1,2,4-oxadiazol-5-one;[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid is CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(SOOO)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(c3cccnc3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(c3noc(=O)[nH]3)CC2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC3C(=O)NOC3C2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CCC(N2CCc3o[nH]c(=O)c3C2)C1.CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(N[C@@H](C)C(=O)O)CC2)C1.CCOC(=O)c1cccc(C2CCN([C@@H]3CC[C@](CC(F)(F)F)(C(=O)N4COc5ccc(C(F)(F)F)cc5C4)C3)CC2)c1.O=C(O)c1cccc(C2CCN([C@@H]3CC[C@](CC(F)(F)F)(C(=O)N4COc5ccc(C(F)(F)F)cc5C4)C3)CC2)c1.
What is the InChIKey of ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;6-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-4,5,7,7a-tetrahydro-3aH-[1,2]oxazolo[5,4-c]pyridin-3-one;5-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-one;(2S)-2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]propanoic acid;3-[1-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-4H-1,2,4-oxadiazol-5-one;[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid?
The InChIKey is KECATVOZGJBCAW-ROKQLFMUSA-N. The full InChI is InChI=1S/C31H34F6N2O4.C29H30F6N2O4.C28H34F3N3O2.C26H36F3N3O4.C25H31F3N4O4.C24H28F3N3O4.C24H30F3N3O4.C23H31F3N2O5S/c1-2-42-27(40)22-5-3-4-21(14-22)20-9-12-38(13-10-20)25-8-11-29(16-25,18-30(32,33)34)28(41)39-17-23-15-24(31(35,36)37)6-7-26(23)43-19-39;30-28(31,32)16-27(26(40)37-15-21-13-22(29(33,34)35)4-5-24(21)41-17-37)9-6-23(14-27)36-10-7-18(8-11-36)19-2-1-3-20(12-19)25(38)39;1-19(2)27(26(35)34-17-22-14-23(28(29,30)31)5-6-25(22)36-18-34)10-7-24(15-27)33-12-8-20(9-13-33)21-4-3-11-32-16-21;1-16(2)25(9-6-21(13-25)31-10-7-20(8-11-31)30-17(3)23(33)34)24(35)32-14-18-12-19(26(27,28)29)4-5-22(18)36-15-32;1-15(2)24(22(33)32-13-17-11-18(25(26,27)28)3-4-20(17)35-14-32)8-5-19(12-24)31-9-6-16(7-10-31)21-29-23(34)36-30-21;1-14(2)23(7-5-17(10-23)29-8-6-20-18(12-29)21(31)28-34-20)22(32)30-11-15-9-16(24(25,26)27)3-4-19(15)33-13-30;1-14(2)23(7-5-17(10-23)29-8-6-18-20(12-29)34-28-21(18)31)22(32)30-11-15-9-16(24(25,26)27)3-4-19(15)33-13-30;1-15(2)22(8-5-18(12-22)27-9-6-19(7-10-27)34-33-32-30)21(29)28-13-16-11-17(23(24,25)26)3-4-20(16)31-14-28/h3-7,14-15,20,25H,2,8-13,16-19H2,1H3;1-5,12-13,18,23H,6-11,14-17H2,(H,38,39);3-6,11,14,16,19-20,24H,7-10,12-13,15,17-18H2,1-2H3;4-5,12,16-17,20-21,30H,6-11,13-15H2,1-3H3,(H,33,34);3-4,11,15-16,19H,5-10,12-14H2,1-2H3,(H,29,30,34);3-4,9,14,17H,5-8,10-13H2,1-2H3,(H,28,31);3-4,9,14,17-18,20H,5-8,10-13H2,1-2H3,(H,28,31);3-4,11,15,18-19,30H,5-10,12-14H2,1-2H3/t25-,29+;23-,27+;24?,27-;17-,21+,25-;19?,24-;17?,23-;17?,18?,20?,23-;18?,22-/m11000000/s1.
What are the key properties of ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;6-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-4,5,7,7a-tetrahydro-3aH-[1,2]oxazolo[5,4-c]pyridin-3-one;5-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-one;(2S)-2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]propanoic acid;3-[1-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-4H-1,2,4-oxadiazol-5-one;[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid?
ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;6-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-4,5,7,7a-tetrahydro-3aH-[1,2]oxazolo[5,4-c]pyridin-3-one;5-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-one;(2S)-2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]propanoic acid;3-[1-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-4H-1,2,4-oxadiazol-5-one;[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid has a molecular weight of 4184.47 g/mol, XLogP of 39.84, 37 rotatable bonds, 7 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoate;[(1S)-1-propan-2-yl-3-(4-pyridin-3-ylpiperidin-1-yl)cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;6-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-4,5,7,7a-tetrahydro-3aH-[1,2]oxazolo[5,4-c]pyridin-3-one;5-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-3-one;(2S)-2-[[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]amino]propanoic acid;3-[1-[(3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]-4H-1,2,4-oxadiazol-5-one;[(1S)-1-propan-2-yl-3-[4-(trioxidanylsulfanyl)piperidin-1-yl]cyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;3-[1-[(1R,3S)-3-(2,2,2-trifluoroethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 159107662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).