[(1S,3R)-3-(2,2-dimethylpropylamino)-1-(2,2,2-trifluoroethyl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;ethyl 3-methyl-2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]butanoate;ethyl 2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]pentanoate;2-methoxy-5-[[methyl-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]amino]methyl]benzoic acid;methyl 2-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]propanoate;methyl 2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetate;2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetic acid

C179H230F27N17O21 — CID 161084832

IUPAC[(1S,3R)-3-(2,2-dimethylpropylamino)-1-(2,2,2-trifluoroethyl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;ethyl 3-methyl-2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]butanoate;ethyl 2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]pentanoate;2-methoxy-5-[[methyl-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]amino]methyl]benzoic acid;methyl 2-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]propanoate;methyl 2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetate;2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetic acid
SMILESCC(C)(C)CN[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NCc2cccc(CC(=O)O)c2)C1.CCCC(N[C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1)C(=O)OCC.CCOC(=O)C(N[C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1)C(C)C.COC(=O)C(C)N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1.COC(=O)Cc1cccc(CN[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)c1.COc1ccc(CN(C)[C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)cc1C(=O)O
InChIInChI=1S/C29H35F3N2O3.C28H33F3N2O5.C28H33F3N2O3.2C25H36F3N3O3.C22H29F6N3O.C22H28F6N2O3/c1-19(2)28(27(36)34-12-10-22-7-8-24(29(30,31)32)15-23(22)18-34)11-9-25(16-28)33-17-21-6-4-5-20(13-21)14-26(35)37-3;1-17(2)27(26(36)33-15-19-12-20(28(29,30)31)6-8-23(19)38-16-33)10-9-21(13-27)32(3)14-18-5-7-24(37-4)22(11-18)25(34)35;1-18(2)27(10-8-24(15-27)32-16-20-5-3-4-19(12-20)13-25(34)35)26(36)33-11-9-21-6-7-23(28(29,30)31)14-22(21)17-33;1-6-34-22(32)21(15(2)3)30-19-7-9-24(12-19,16(4)5)23(33)31-10-8-20-17(14-31)11-18(13-29-20)25(26,27)28;1-5-7-21(22(32)34-6-2)30-19-8-10-24(13-19,16(3)4)23(33)31-11-9-20-17(15-31)12-18(14-29-20)25(26,27)28;1-19(2,3)13-30-16-4-6-20(9-16,12-21(23,24)25)18(32)31-7-5-17-14(11-31)8-15(10-29-17)22(26,27)28;1-12(2)20(6-5-17(10-20)30-13(3)18(31)33-4)19(32)29-11-14-7-15(21(23,24)25)9-16(8-14)22(26,27)28/h4-8,13,15,19,25,33H,9-12,14,16-18H2,1-3H3;5-8,11-12,17,21H,9-10,13-16H2,1-4H3,(H,34,35);3-7,12,14,18,24,32H,8-11,13,15-17H2,1-2H3,(H,34,35);11,13,15-16,19,21,30H,6-10,12,14H2,1-5H3;12,14,16,19,21,30H,5-11,13,15H2,1-4H3;8,10,16,30H,4-7,9,11-13H2,1-3H3;7-9,12-13,17,30H,5-6,10-11H2,1-4H3,(H,29,32)/t25-,28+;21-,27+;24-,27+;2*19-,21?,24+;16-,20+;13?,17-,20+/m1111111/s1
InChIKeyUGJFHBYOQHPIQG-XMSNZFHMSA-N
MW3468.85 g/mol
LogP34.57
Rot. Bonds47

About [(1S,3R)-3-(2,2-dimethylpropylamino)-1-(2,2,2-trifluoroethyl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;ethyl 3-methyl-2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]butanoate;ethyl 2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]pentanoate;2-methoxy-5-[[methyl-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]amino]methyl]benzoic acid;methyl 2-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]propanoate;methyl 2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetate;2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetic acid

[(1S,3R)-3-(2,2-dimethylpropylamino)-1-(2,2,2-trifluoroethyl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;ethyl 3-methyl-2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]butanoate;ethyl 2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]pentanoate;2-methoxy-5-[[methyl-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]amino]methyl]benzoic acid;methyl 2-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]propanoate;methyl 2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetate;2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetic acid (PubChem CID 161084832) has the molecular formula C179H230F27N17O21 and a molecular weight of 3468.85 g/mol. Its IUPAC name is [(1S,3R)-3-(2,2-dimethylpropylamino)-1-(2,2,2-trifluoroethyl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;ethyl 3-methyl-2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]butanoate;ethyl 2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]pentanoate;2-methoxy-5-[[methyl-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]amino]methyl]benzoic acid;methyl 2-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]propanoate;methyl 2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetate;2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name[(1S,3R)-3-(2,2-dimethylpropylamino)-1-(2,2,2-trifluoroethyl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;ethyl 3-methyl-2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]butanoate;ethyl 2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]pentanoate;2-methoxy-5-[[methyl-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]amino]methyl]benzoic acid;methyl 2-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]propanoate;methyl 2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetate;2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetic acid
PubChem CID161084832
Molecular FormulaC179H230F27N17O21
Molecular Weight3468.85 g/mol
Exact Mass3466.70
IUPAC Name[(1S,3R)-3-(2,2-dimethylpropylamino)-1-(2,2,2-trifluoroethyl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;ethyl 3-methyl-2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]butanoate;ethyl 2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]pentanoate;2-methoxy-5-[[methyl-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]amino]methyl]benzoic acid;methyl 2-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]propanoate;methyl 2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetate;2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetic acid
SMILESCC(C)(C)CN[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NCc2cccc(CC(=O)O)c2)C1.CCCC(N[C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1)C(=O)OCC.CCOC(=O)C(N[C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1)C(C)C.COC(=O)C(C)N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1.COC(=O)Cc1cccc(CN[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)c1.COc1ccc(CN(C)[C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)cc1C(=O)O
InChIInChI=1S/C29H35F3N2O3.C28H33F3N2O5.C28H33F3N2O3.2C25H36F3N3O3.C22H29F6N3O.C22H28F6N2O3/c1-19(2)28(27(36)34-12-10-22-7-8-24(29(30,31)32)15-23(22)18-34)11-9-25(16-28)33-17-21-6-4-5-20(13-21)14-26(35)37-3;1-17(2)27(26(36)33-15-19-12-20(28(29,30)31)6-8-23(19)38-16-33)10-9-21(13-27)32(3)14-18-5-7-24(37-4)22(11-18)25(34)35;1-18(2)27(10-8-24(15-27)32-16-20-5-3-4-19(12-20)13-25(34)35)26(36)33-11-9-21-6-7-23(28(29,30)31)14-22(21)17-33;1-6-34-22(32)21(15(2)3)30-19-7-9-24(12-19,16(4)5)23(33)31-10-8-20-17(14-31)11-18(13-29-20)25(26,27)28;1-5-7-21(22(32)34-6-2)30-19-8-10-24(13-19,16(3)4)23(33)31-11-9-20-17(15-31)12-18(14-29-20)25(26,27)28;1-19(2,3)13-30-16-4-6-20(9-16,12-21(23,24)25)18(32)31-7-5-17-14(11-31)8-15(10-29-17)22(26,27)28;1-12(2)20(6-5-17(10-20)30-13(3)18(31)33-4)19(32)29-11-14-7-15(21(23,24)25)9-16(8-14)22(26,27)28/h4-8,13,15,19,25,33H,9-12,14,16-18H2,1-3H3;5-8,11-12,17,21H,9-10,13-16H2,1-4H3,(H,34,35);3-7,12,14,18,24,32H,8-11,13,15-17H2,1-2H3,(H,34,35);11,13,15-16,19,21,30H,6-10,12,14H2,1-5H3;12,14,16,19,21,30H,5-11,13,15H2,1-4H3;8,10,16,30H,4-7,9,11-13H2,1-3H3;7-9,12-13,17,30H,5-6,10-11H2,1-4H3,(H,29,32)/t25-,28+;21-,27+;24-,27+;2*19-,21?,24+;16-,20+;13?,17-,20+/m1111111/s1
InChIKeyUGJFHBYOQHPIQG-XMSNZFHMSA-N
XLogP34.57
TPSA463.31 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds47
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003468.85
LogP ≤ 534.57
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Analyze [(1S,3R)-3-(2,2-dimethylpropylamino)-1-(2,2,2-trifluoroethyl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;ethyl 3-methyl-2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]butanoate;ethyl 2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]pentanoate;2-methoxy-5-[[methyl-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]amino]methyl]benzoic acid;methyl 2-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]propanoate;methyl 2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetate;2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(2,2-dimethylpropylamino)-1-(2,2,2-trifluoroethyl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;ethyl 3-methyl-2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]butanoate;ethyl 2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]pentanoate;2-methoxy-5-[[methyl-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]amino]methyl]benzoic acid;methyl 2-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]propanoate;methyl 2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetate;2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of [(1S,3R)-3-(2,2-dimethylpropylamino)-1-(2,2,2-trifluoroethyl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;ethyl 3-methyl-2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]butanoate;ethyl 2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]pentanoate;2-methoxy-5-[[methyl-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]amino]methyl]benzoic acid;methyl 2-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]propanoate;methyl 2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetate;2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetic acid (CID 161084832) is [(1S,3R)-3-(2,2-dimethylpropylamino)-1-(2,2,2-trifluoroethyl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;ethyl 3-methyl-2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]butanoate;ethyl 2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]pentanoate;2-methoxy-5-[[methyl-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]amino]methyl]benzoic acid;methyl 2-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]propanoate;methyl 2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetate;2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for [(1S,3R)-3-(2,2-dimethylpropylamino)-1-(2,2,2-trifluoroethyl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;ethyl 3-methyl-2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]butanoate;ethyl 2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]pentanoate;2-methoxy-5-[[methyl-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]amino]methyl]benzoic acid;methyl 2-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]propanoate;methyl 2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetate;2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for [(1S,3R)-3-(2,2-dimethylpropylamino)-1-(2,2,2-trifluoroethyl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;ethyl 3-methyl-2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]butanoate;ethyl 2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]pentanoate;2-methoxy-5-[[methyl-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]amino]methyl]benzoic acid;methyl 2-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]propanoate;methyl 2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetate;2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetic acid is CC(C)(C)CN[C@@H]1CC[C@](CC(F)(F)F)(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NCc2cccc(CC(=O)O)c2)C1.CCCC(N[C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1)C(=O)OCC.CCOC(=O)C(N[C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1)C(C)C.COC(=O)C(C)N[C@@H]1CC[C@@](C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C(C)C)C1.COC(=O)Cc1cccc(CN[C@@H]2CC[C@@](C(=O)N3CCc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)c1.COc1ccc(CN(C)[C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)cc1C(=O)O.
What is the InChIKey of [(1S,3R)-3-(2,2-dimethylpropylamino)-1-(2,2,2-trifluoroethyl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;ethyl 3-methyl-2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]butanoate;ethyl 2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]pentanoate;2-methoxy-5-[[methyl-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]amino]methyl]benzoic acid;methyl 2-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]propanoate;methyl 2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetate;2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetic acid?
The InChIKey is UGJFHBYOQHPIQG-XMSNZFHMSA-N. The full InChI is InChI=1S/C29H35F3N2O3.C28H33F3N2O5.C28H33F3N2O3.2C25H36F3N3O3.C22H29F6N3O.C22H28F6N2O3/c1-19(2)28(27(36)34-12-10-22-7-8-24(29(30,31)32)15-23(22)18-34)11-9-25(16-28)33-17-21-6-4-5-20(13-21)14-26(35)37-3;1-17(2)27(26(36)33-15-19-12-20(28(29,30)31)6-8-23(19)38-16-33)10-9-21(13-27)32(3)14-18-5-7-24(37-4)22(11-18)25(34)35;1-18(2)27(10-8-24(15-27)32-16-20-5-3-4-19(12-20)13-25(34)35)26(36)33-11-9-21-6-7-23(28(29,30)31)14-22(21)17-33;1-6-34-22(32)21(15(2)3)30-19-7-9-24(12-19,16(4)5)23(33)31-10-8-20-17(14-31)11-18(13-29-20)25(26,27)28;1-5-7-21(22(32)34-6-2)30-19-8-10-24(13-19,16(3)4)23(33)31-11-9-20-17(15-31)12-18(14-29-20)25(26,27)28;1-19(2,3)13-30-16-4-6-20(9-16,12-21(23,24)25)18(32)31-7-5-17-14(11-31)8-15(10-29-17)22(26,27)28;1-12(2)20(6-5-17(10-20)30-13(3)18(31)33-4)19(32)29-11-14-7-15(21(23,24)25)9-16(8-14)22(26,27)28/h4-8,13,15,19,25,33H,9-12,14,16-18H2,1-3H3;5-8,11-12,17,21H,9-10,13-16H2,1-4H3,(H,34,35);3-7,12,14,18,24,32H,8-11,13,15-17H2,1-2H3,(H,34,35);11,13,15-16,19,21,30H,6-10,12,14H2,1-5H3;12,14,16,19,21,30H,5-11,13,15H2,1-4H3;8,10,16,30H,4-7,9,11-13H2,1-3H3;7-9,12-13,17,30H,5-6,10-11H2,1-4H3,(H,29,32)/t25-,28+;21-,27+;24-,27+;2*19-,21?,24+;16-,20+;13?,17-,20+/m1111111/s1.
What are the key properties of [(1S,3R)-3-(2,2-dimethylpropylamino)-1-(2,2,2-trifluoroethyl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;ethyl 3-methyl-2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]butanoate;ethyl 2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]pentanoate;2-methoxy-5-[[methyl-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]amino]methyl]benzoic acid;methyl 2-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]propanoate;methyl 2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetate;2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetic acid?
[(1S,3R)-3-(2,2-dimethylpropylamino)-1-(2,2,2-trifluoroethyl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;ethyl 3-methyl-2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]butanoate;ethyl 2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]pentanoate;2-methoxy-5-[[methyl-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]amino]methyl]benzoic acid;methyl 2-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]propanoate;methyl 2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetate;2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetic acid has a molecular weight of 3468.85 g/mol, XLogP of 34.57, 47 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(2,2-dimethylpropylamino)-1-(2,2,2-trifluoroethyl)cyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;ethyl 3-methyl-2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]butanoate;ethyl 2-[[(1R,3S)-3-propan-2-yl-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]cyclopentyl]amino]pentanoate;2-methoxy-5-[[methyl-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]amino]methyl]benzoic acid;methyl 2-[[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-3-propan-2-ylcyclopentyl]amino]propanoate;methyl 2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetate;2-[3-[[[(1R,3S)-3-propan-2-yl-3-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclopentyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 161084832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).