carbon dioxide;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]amino]propan-2-ylamino]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[(3S)-3-methyl-4-propylpiperazin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

C176H203ClF20N18O29 — CID 159750769

IUPACcarbon dioxide;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]amino]propan-2-ylamino]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[(3S)-3-methyl-4-propylpiperazin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESCC(CN[C@@H]1CC[C@@](C(=O)NCc2cc(F)cc(C(F)(F)F)c2)(C2CC2)OC1)Nc1cccc(C(=O)O)c1.CCCN1CCN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C3CC3)OC2)C[C@@H]1C.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(cc(C(F)(F)F)cc4N4CCCC4=O)C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cncc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5ccc(Cl)cc5C4)(C4CC4)OC3)CC2)ccc1F.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4Cc5cc(C(F)(F)F)ccc5[C@H](O)C4)(C4CC4)OC3)CC2)ccc1F.O=C=O
InChIInChI=1S/C34H38F4N4O6.C31H34F4N2O5.C29H32ClFN2O5.C28H32F4N4O4.C27H31F4N3O4.C26H36F3N3O3.CO2/c1-20-16-39(11-12-41(20)24-6-7-27(35)26(15-24)31(44)45)25-8-9-33(48-18-25,22-4-5-22)32(46)40-17-21-13-23(34(36,37)38)14-28(30(21)47-19-40)42-10-2-3-29(42)43;32-26-6-1-19(14-25(26)28(39)40)18-8-11-36(12-9-18)23-7-10-30(42-17-23,21-2-3-21)29(41)37-15-20-13-22(31(33,34)35)4-5-24(20)27(38)16-37;30-22-4-6-26-20(13-22)15-33(17-37-26)28(36)29(21-2-3-21)10-7-23(16-38-29)32-11-8-18(9-12-32)19-1-5-25(31)24(14-19)27(34)35;1-17-15-35(8-9-36(17)21-4-5-24(29)23(11-21)25(37)38)22-6-7-27(40-16-22,19-2-3-19)26(39)34-13-18-10-20(14-33-12-18)28(30,31)32;1-16(34-22-4-2-3-18(11-22)24(35)36)13-32-23-7-8-26(38-15-23,19-5-6-19)25(37)33-14-17-9-20(27(29,30)31)12-21(28)10-17;1-3-10-30-11-12-31(14-18(30)2)22-8-9-25(35-16-22,20-4-5-20)24(33)32-15-19-13-21(26(27,28)29)6-7-23(19)34-17-32;2-1-3/h6-7,13-15,20,22,25H,2-5,8-12,16-19H2,1H3,(H,44,45);1,4-6,13-14,18,21,23,27,38H,2-3,7-12,15-17H2,(H,39,40);1,4-6,13-14,18,21,23H,2-3,7-12,15-17H2,(H,34,35);4-5,10-12,14,17,19,22H,2-3,6-9,13,15-16H2,1H3,(H,34,39)(H,37,38);2-4,9-12,16,19,23,32,34H,5-8,13-15H2,1H3,(H,33,37)(H,35,36);6-7,13,18,20,22H,3-5,8-12,14-17H2,1-2H3;/t20-,25+,33-;23-,27-,30+;23-,29+;17-,22+,27-;16?,23-,26+;18-,22+,25-;/m011010./s1
InChIKeyNDPSBMGLHCQUMY-YALPNXHGSA-N
MW3450.07 g/mol
LogP27.29
Rot. Bonds38

About carbon dioxide;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]amino]propan-2-ylamino]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[(3S)-3-methyl-4-propylpiperazin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

carbon dioxide;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]amino]propan-2-ylamino]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[(3S)-3-methyl-4-propylpiperazin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (PubChem CID 159750769) has the molecular formula C176H203ClF20N18O29 and a molecular weight of 3450.07 g/mol. Its IUPAC name is carbon dioxide;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]amino]propan-2-ylamino]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[(3S)-3-methyl-4-propylpiperazin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Namecarbon dioxide;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]amino]propan-2-ylamino]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[(3S)-3-methyl-4-propylpiperazin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
PubChem CID159750769
Molecular FormulaC176H203ClF20N18O29
Molecular Weight3450.07 g/mol
Exact Mass3447.43
IUPAC Namecarbon dioxide;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]amino]propan-2-ylamino]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[(3S)-3-methyl-4-propylpiperazin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESCC(CN[C@@H]1CC[C@@](C(=O)NCc2cc(F)cc(C(F)(F)F)c2)(C2CC2)OC1)Nc1cccc(C(=O)O)c1.CCCN1CCN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C3CC3)OC2)C[C@@H]1C.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(cc(C(F)(F)F)cc4N4CCCC4=O)C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cncc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5ccc(Cl)cc5C4)(C4CC4)OC3)CC2)ccc1F.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4Cc5cc(C(F)(F)F)ccc5[C@H](O)C4)(C4CC4)OC3)CC2)ccc1F.O=C=O
InChIInChI=1S/C34H38F4N4O6.C31H34F4N2O5.C29H32ClFN2O5.C28H32F4N4O4.C27H31F4N3O4.C26H36F3N3O3.CO2/c1-20-16-39(11-12-41(20)24-6-7-27(35)26(15-24)31(44)45)25-8-9-33(48-18-25,22-4-5-22)32(46)40-17-21-13-23(34(36,37)38)14-28(30(21)47-19-40)42-10-2-3-29(42)43;32-26-6-1-19(14-25(26)28(39)40)18-8-11-36(12-9-18)23-7-10-30(42-17-23,21-2-3-21)29(41)37-15-20-13-22(31(33,34)35)4-5-24(20)27(38)16-37;30-22-4-6-26-20(13-22)15-33(17-37-26)28(36)29(21-2-3-21)10-7-23(16-38-29)32-11-8-18(9-12-32)19-1-5-25(31)24(14-19)27(34)35;1-17-15-35(8-9-36(17)21-4-5-24(29)23(11-21)25(37)38)22-6-7-27(40-16-22,19-2-3-19)26(39)34-13-18-10-20(14-33-12-18)28(30,31)32;1-16(34-22-4-2-3-18(11-22)24(35)36)13-32-23-7-8-26(38-15-23,19-5-6-19)25(37)33-14-17-9-20(27(29,30)31)12-21(28)10-17;1-3-10-30-11-12-31(14-18(30)2)22-8-9-25(35-16-22,20-4-5-20)24(33)32-15-19-13-21(26(27,28)29)6-7-23(19)34-17-32;2-1-3/h6-7,13-15,20,22,25H,2-5,8-12,16-19H2,1H3,(H,44,45);1,4-6,13-14,18,21,23,27,38H,2-3,7-12,15-17H2,(H,39,40);1,4-6,13-14,18,21,23H,2-3,7-12,15-17H2,(H,34,35);4-5,10-12,14,17,19,22H,2-3,6-9,13,15-16H2,1H3,(H,34,39)(H,37,38);2-4,9-12,16,19,23,32,34H,5-8,13-15H2,1H3,(H,33,37)(H,35,36);6-7,13,18,20,22H,3-5,8-12,14-17H2,1-2H3;/t20-,25+,33-;23-,27-,30+;23-,29+;17-,22+,27-;16?,23-,26+;18-,22+,25-;/m011010./s1
InChIKeyNDPSBMGLHCQUMY-YALPNXHGSA-N
XLogP27.29
TPSA546.56 Ų
H-Bond Donors10
H-Bond Acceptors35
Rotatable Bonds38
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003450.07
LogP ≤ 527.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1035

Analyze carbon dioxide;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]amino]propan-2-ylamino]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[(3S)-3-methyl-4-propylpiperazin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

CID 157534222
CID 157534222
(2S,5R)-5-[4-(3-carbamoylphenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;(2S,5R)-N-[(3-chlorophenyl)methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide;(2S,5R)-N-[(3,5-dichlorophenyl)methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide;(2S,5R)-N-[(3,5-difluorophenyl)methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide;[(2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxan-2-yl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone;2-fluoro-5-[1-[(3R,6S)-6-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]piperidin-4-yl]benzoic acid;(2S,5R)-5-[4-(2-methoxy-4-pyridinyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide
CID 157681473
CID 157746401
CID 157746401
(2S,5R)-5-[(3S,4R)-4-(3-carbamoylphenyl)-3-methylpiperidin-1-yl]-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide;carbon dioxide;5-[(2S)-4-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-5-[(3S)-3-methyl-4-propan-2-ylpiperazin-1-yl]oxane-2-carboxamide;5-[(2S)-4-[(3R,6S)-6-[8-cyano-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-4-ylpiperidin-1-yl)oxane-2-carboxamide
CID 158138917
CID 158280117
CID 158280117
1-chloro-4-propan-2-ylbenzene;1-cyclobutyl-4-(2-methoxy-4-propan-2-ylphenyl)piperazine;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperazine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;2-methoxy-5-propan-2-ylpyridine;(4-methylpiperazin-1-yl)-(3-propan-2-ylphenyl)methanone;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;3-propan-2-ylbenzamide;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;6-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;4-(4-propan-2-ylphenyl)-1-(2,2,2-trifluoroethyl)piperidine;1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 158388610
CID 159775218
CID 159775218
CID 159816218
CID 159816218
3-[(3R,4S)-1-[(3R,6S)-6-[8-chloro-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;3-[(3R,4S)-1-[(3R,6S)-6-[[3-chloro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;5-[1-[(3R,6S)-6-[8-cyano-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxan-2-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide
CID 160076558
1-chloro-4-propan-2-ylbenzene;1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperidine;ethyl 3-propan-2-ylbenzoate;4-methoxy-2-methyl-1-propan-2-ylbenzene;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;2-methyl-4-(4-propan-2-ylphenyl)-1-propylpiperazine;6-propan-2-yl-3,4-dihydro-2H-1,4-benzoxazine;(3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol
CID 160465759
CID 160814514
CID 160814514
3-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;carbon dioxide;3-[(3R,4S)-1-[(3R,6S)-6-[5-chloro-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]benzoic acid;[(2S,5R)-2-cyclopropyl-5-[(3R)-3-(4-fluoroanilino)pyrrolidin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide;bis((2S,5R)-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide)
CID 160929725

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]amino]propan-2-ylamino]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[(3S)-3-methyl-4-propylpiperazin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The IUPAC name of carbon dioxide;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]amino]propan-2-ylamino]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[(3S)-3-methyl-4-propylpiperazin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (CID 159750769) is carbon dioxide;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]amino]propan-2-ylamino]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[(3S)-3-methyl-4-propylpiperazin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for carbon dioxide;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]amino]propan-2-ylamino]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[(3S)-3-methyl-4-propylpiperazin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for carbon dioxide;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]amino]propan-2-ylamino]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[(3S)-3-methyl-4-propylpiperazin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is CC(CN[C@@H]1CC[C@@](C(=O)NCc2cc(F)cc(C(F)(F)F)c2)(C2CC2)OC1)Nc1cccc(C(=O)O)c1.CCCN1CCN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C3CC3)OC2)C[C@@H]1C.C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(cc(C(F)(F)F)cc4N4CCCC4=O)C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.C[C@H]1CN([C@@H]2CC[C@@](C(=O)NCc3cncc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4COc5ccc(Cl)cc5C4)(C4CC4)OC3)CC2)ccc1F.O=C(O)c1cc(C2CCN([C@@H]3CC[C@@](C(=O)N4Cc5cc(C(F)(F)F)ccc5[C@H](O)C4)(C4CC4)OC3)CC2)ccc1F.O=C=O.
What is the InChIKey of carbon dioxide;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]amino]propan-2-ylamino]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[(3S)-3-methyl-4-propylpiperazin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The InChIKey is NDPSBMGLHCQUMY-YALPNXHGSA-N. The full InChI is InChI=1S/C34H38F4N4O6.C31H34F4N2O5.C29H32ClFN2O5.C28H32F4N4O4.C27H31F4N3O4.C26H36F3N3O3.CO2/c1-20-16-39(11-12-41(20)24-6-7-27(35)26(15-24)31(44)45)25-8-9-33(48-18-25,22-4-5-22)32(46)40-17-21-13-23(34(36,37)38)14-28(30(21)47-19-40)42-10-2-3-29(42)43;32-26-6-1-19(14-25(26)28(39)40)18-8-11-36(12-9-18)23-7-10-30(42-17-23,21-2-3-21)29(41)37-15-20-13-22(31(33,34)35)4-5-24(20)27(38)16-37;30-22-4-6-26-20(13-22)15-33(17-37-26)28(36)29(21-2-3-21)10-7-23(16-38-29)32-11-8-18(9-12-32)19-1-5-25(31)24(14-19)27(34)35;1-17-15-35(8-9-36(17)21-4-5-24(29)23(11-21)25(37)38)22-6-7-27(40-16-22,19-2-3-19)26(39)34-13-18-10-20(14-33-12-18)28(30,31)32;1-16(34-22-4-2-3-18(11-22)24(35)36)13-32-23-7-8-26(38-15-23,19-5-6-19)25(37)33-14-17-9-20(27(29,30)31)12-21(28)10-17;1-3-10-30-11-12-31(14-18(30)2)22-8-9-25(35-16-22,20-4-5-20)24(33)32-15-19-13-21(26(27,28)29)6-7-23(19)34-17-32;2-1-3/h6-7,13-15,20,22,25H,2-5,8-12,16-19H2,1H3,(H,44,45);1,4-6,13-14,18,21,23,27,38H,2-3,7-12,15-17H2,(H,39,40);1,4-6,13-14,18,21,23H,2-3,7-12,15-17H2,(H,34,35);4-5,10-12,14,17,19,22H,2-3,6-9,13,15-16H2,1H3,(H,34,39)(H,37,38);2-4,9-12,16,19,23,32,34H,5-8,13-15H2,1H3,(H,33,37)(H,35,36);6-7,13,18,20,22H,3-5,8-12,14-17H2,1-2H3;/t20-,25+,33-;23-,27-,30+;23-,29+;17-,22+,27-;16?,23-,26+;18-,22+,25-;/m011010./s1.
What are the key properties of carbon dioxide;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]amino]propan-2-ylamino]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[(3S)-3-methyl-4-propylpiperazin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
carbon dioxide;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]amino]propan-2-ylamino]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[(3S)-3-methyl-4-propylpiperazin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid has a molecular weight of 3450.07 g/mol, XLogP of 27.29, 38 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;5-[1-[(3R,6S)-6-(6-chloro-2,4-dihydro-1,3-benzoxazine-3-carbonyl)-6-cyclopropyloxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;3-[1-[[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]amino]propan-2-ylamino]benzoic acid;5-[1-[(3R,6S)-6-cyclopropyl-6-[(4S)-4-hydroxy-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid;[(2S,5R)-2-cyclopropyl-5-[(3S)-3-methyl-4-propylpiperazin-1-yl]oxan-2-yl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[8-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;5-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 159750769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).