(2S,4R)-1-[4-[[1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(2-chloro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[5-fluoro-2-(propan-2-ylamino)phenyl]methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid

C203H223Cl6F24N15O29 — CID 159295898

IUPAC(2S,4R)-1-[4-[[1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(2-chloro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[5-fluoro-2-(propan-2-ylamino)phenyl]methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid
SMILESCC(C)Nc1ccc(F)cc1CN1CCC(COc2cc(F)c(C(=O)N3C[C@H](F)C[C@H]3C(=O)O)cc2C2CC2)CC1.Cc1cc(Cl)c(F)c(CN2CCC(F)(COc3cc(F)c(C(=O)N4C[C@H](F)C[C@H]4C(=O)O)cc3C3CC3)CC2)c1.Cc1ccc(Cl)c(CN2CCC(F)(COc3cc(F)c(C(=O)N4C[C@H](F)C[C@H]4C(=O)O)cc3C3CC3)CC2)c1.Cc1ccc(F)c(CN2CCC(COc3cc(F)c(C(=O)N4C[C@H](F)C[C@H]4C(=O)O)cc3C3CC3)CC2)c1.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)cc(OC(F)(F)F)c3)CC2)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(F)c(Cl)cc3Cl)CC2)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(Cl)c(F)c3)CC2)cc1F
InChIInChI=1S/C31H38F3N3O4.C29H30ClF5N2O5.C29H31ClF4N2O4.C29H32ClF3N2O4.C29H33F3N2O4.C28H29Cl2F3N2O4.C28H30ClF3N2O4/c1-18(2)35-27-6-5-22(32)11-21(27)15-36-9-7-19(8-10-36)17-41-29-14-26(34)25(13-24(29)20-3-4-20)30(38)37-16-23(33)12-28(37)31(39)40;30-19-7-17(8-21(9-19)42-29(33,34)35)13-36-5-3-16(4-6-36)15-41-26-12-24(32)23(11-22(26)18-1-2-18)27(38)37-14-20(31)10-25(37)28(39)40;1-16-8-18(26(33)22(30)9-16)13-35-6-4-29(34,5-7-35)15-40-25-12-23(32)21(11-20(25)17-2-3-17)27(37)36-14-19(31)10-24(36)28(38)39;1-17-2-5-23(30)19(10-17)14-34-8-6-29(33,7-9-34)16-39-26-13-24(32)22(12-21(26)18-3-4-18)27(36)35-15-20(31)11-25(35)28(37)38;1-17-2-5-24(31)20(10-17)14-33-8-6-18(7-9-33)16-38-27-13-25(32)23(12-22(27)19-3-4-19)28(35)34-15-21(30)11-26(34)29(36)37;29-21-10-22(30)24(33)7-17(21)12-34-5-3-15(4-6-34)14-39-26-11-23(32)20(9-19(26)16-1-2-16)27(36)35-13-18(31)8-25(35)28(37)38;29-22-4-1-17(9-24(22)32)13-33-7-5-16(6-8-33)15-38-26-12-23(31)21(11-20(26)18-2-3-18)27(35)34-14-19(30)10-25(34)28(36)37/h5-6,11,13-14,18-20,23,28,35H,3-4,7-10,12,15-17H2,1-2H3,(H,39,40);7-9,11-12,16,18,20,25H,1-6,10,13-15H2,(H,39,40);8-9,11-12,17,19,24H,2-7,10,13-15H2,1H3,(H,38,39);2,5,10,12-13,18,20,25H,3-4,6-9,11,14-16H2,1H3,(H,37,38);2,5,10,12-13,18-19,21,26H,3-4,6-9,11,14-16H2,1H3,(H,36,37);7,9-11,15-16,18,25H,1-6,8,12-14H2,(H,37,38);1,4,9,11-12,16,18-19,25H,2-3,5-8,10,13-15H2,(H,36,37)/t23-,28+;20-,25+;19-,24+;20-,25+;21-,26+;18-,25+;19-,25+/m1111111/s1
InChIKeyLASFZCGFBSOHAA-HWEJGIKNSA-N
MW4005.76 g/mol
LogP39.86
Rot. Bonds59

About (2S,4R)-1-[4-[[1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(2-chloro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[5-fluoro-2-(propan-2-ylamino)phenyl]methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid

(2S,4R)-1-[4-[[1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(2-chloro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[5-fluoro-2-(propan-2-ylamino)phenyl]methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 159295898) has the molecular formula C203H223Cl6F24N15O29 and a molecular weight of 4005.76 g/mol. Its IUPAC name is (2S,4R)-1-[4-[[1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(2-chloro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[5-fluoro-2-(propan-2-ylamino)phenyl]methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[4-[[1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(2-chloro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[5-fluoro-2-(propan-2-ylamino)phenyl]methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID159295898
Molecular FormulaC203H223Cl6F24N15O29
Molecular Weight4005.76 g/mol
Exact Mass4000.42
IUPAC Name(2S,4R)-1-[4-[[1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(2-chloro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[5-fluoro-2-(propan-2-ylamino)phenyl]methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid
SMILESCC(C)Nc1ccc(F)cc1CN1CCC(COc2cc(F)c(C(=O)N3C[C@H](F)C[C@H]3C(=O)O)cc2C2CC2)CC1.Cc1cc(Cl)c(F)c(CN2CCC(F)(COc3cc(F)c(C(=O)N4C[C@H](F)C[C@H]4C(=O)O)cc3C3CC3)CC2)c1.Cc1ccc(Cl)c(CN2CCC(F)(COc3cc(F)c(C(=O)N4C[C@H](F)C[C@H]4C(=O)O)cc3C3CC3)CC2)c1.Cc1ccc(F)c(CN2CCC(COc3cc(F)c(C(=O)N4C[C@H](F)C[C@H]4C(=O)O)cc3C3CC3)CC2)c1.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)cc(OC(F)(F)F)c3)CC2)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(F)c(Cl)cc3Cl)CC2)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(Cl)c(F)c3)CC2)cc1F
InChIInChI=1S/C31H38F3N3O4.C29H30ClF5N2O5.C29H31ClF4N2O4.C29H32ClF3N2O4.C29H33F3N2O4.C28H29Cl2F3N2O4.C28H30ClF3N2O4/c1-18(2)35-27-6-5-22(32)11-21(27)15-36-9-7-19(8-10-36)17-41-29-14-26(34)25(13-24(29)20-3-4-20)30(38)37-16-23(33)12-28(37)31(39)40;30-19-7-17(8-21(9-19)42-29(33,34)35)13-36-5-3-16(4-6-36)15-41-26-12-24(32)23(11-22(26)18-1-2-18)27(38)37-14-20(31)10-25(37)28(39)40;1-16-8-18(26(33)22(30)9-16)13-35-6-4-29(34,5-7-35)15-40-25-12-23(32)21(11-20(25)17-2-3-17)27(37)36-14-19(31)10-24(36)28(38)39;1-17-2-5-23(30)19(10-17)14-34-8-6-29(33,7-9-34)16-39-26-13-24(32)22(12-21(26)18-3-4-18)27(36)35-15-20(31)11-25(35)28(37)38;1-17-2-5-24(31)20(10-17)14-33-8-6-18(7-9-33)16-38-27-13-25(32)23(12-22(27)19-3-4-19)28(35)34-15-21(30)11-26(34)29(36)37;29-21-10-22(30)24(33)7-17(21)12-34-5-3-15(4-6-34)14-39-26-11-23(32)20(9-19(26)16-1-2-16)27(36)35-13-18(31)8-25(35)28(37)38;29-22-4-1-17(9-24(22)32)13-33-7-5-16(6-8-33)15-38-26-12-23(31)21(11-20(26)18-2-3-18)27(35)34-14-19(30)10-25(34)28(36)37/h5-6,11,13-14,18-20,23,28,35H,3-4,7-10,12,15-17H2,1-2H3,(H,39,40);7-9,11-12,16,18,20,25H,1-6,10,13-15H2,(H,39,40);8-9,11-12,17,19,24H,2-7,10,13-15H2,1H3,(H,38,39);2,5,10,12-13,18,20,25H,3-4,6-9,11,14-16H2,1H3,(H,37,38);2,5,10,12-13,18-19,21,26H,3-4,6-9,11,14-16H2,1H3,(H,36,37);7,9-11,15-16,18,25H,1-6,8,12-14H2,(H,37,38);1,4,9,11-12,16,18-19,25H,2-3,5-8,10,13-15H2,(H,36,37)/t23-,28+;20-,25+;19-,24+;20-,25+;21-,26+;18-,25+;19-,25+/m1111111/s1
InChIKeyLASFZCGFBSOHAA-HWEJGIKNSA-N
XLogP39.86
TPSA511.82 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds59
Heavy Atoms277
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004005.76
LogP ≤ 539.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Analyze (2S,4R)-1-[4-[[1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(2-chloro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[5-fluoro-2-(propan-2-ylamino)phenyl]methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[4-[[1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(2-chloro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[5-fluoro-2-(propan-2-ylamino)phenyl]methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[4-[[1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(2-chloro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[5-fluoro-2-(propan-2-ylamino)phenyl]methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid (CID 159295898) is (2S,4R)-1-[4-[[1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(2-chloro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[5-fluoro-2-(propan-2-ylamino)phenyl]methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[4-[[1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(2-chloro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[5-fluoro-2-(propan-2-ylamino)phenyl]methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[4-[[1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(2-chloro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[5-fluoro-2-(propan-2-ylamino)phenyl]methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid is CC(C)Nc1ccc(F)cc1CN1CCC(COc2cc(F)c(C(=O)N3C[C@H](F)C[C@H]3C(=O)O)cc2C2CC2)CC1.Cc1cc(Cl)c(F)c(CN2CCC(F)(COc3cc(F)c(C(=O)N4C[C@H](F)C[C@H]4C(=O)O)cc3C3CC3)CC2)c1.Cc1ccc(Cl)c(CN2CCC(F)(COc3cc(F)c(C(=O)N4C[C@H](F)C[C@H]4C(=O)O)cc3C3CC3)CC2)c1.Cc1ccc(F)c(CN2CCC(COc3cc(F)c(C(=O)N4C[C@H](F)C[C@H]4C(=O)O)cc3C3CC3)CC2)c1.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(Cl)cc(OC(F)(F)F)c3)CC2)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cc(F)c(Cl)cc3Cl)CC2)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ccc(Cl)c(F)c3)CC2)cc1F.
What is the InChIKey of (2S,4R)-1-[4-[[1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(2-chloro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[5-fluoro-2-(propan-2-ylamino)phenyl]methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is LASFZCGFBSOHAA-HWEJGIKNSA-N. The full InChI is InChI=1S/C31H38F3N3O4.C29H30ClF5N2O5.C29H31ClF4N2O4.C29H32ClF3N2O4.C29H33F3N2O4.C28H29Cl2F3N2O4.C28H30ClF3N2O4/c1-18(2)35-27-6-5-22(32)11-21(27)15-36-9-7-19(8-10-36)17-41-29-14-26(34)25(13-24(29)20-3-4-20)30(38)37-16-23(33)12-28(37)31(39)40;30-19-7-17(8-21(9-19)42-29(33,34)35)13-36-5-3-16(4-6-36)15-41-26-12-24(32)23(11-22(26)18-1-2-18)27(38)37-14-20(31)10-25(37)28(39)40;1-16-8-18(26(33)22(30)9-16)13-35-6-4-29(34,5-7-35)15-40-25-12-23(32)21(11-20(25)17-2-3-17)27(37)36-14-19(31)10-24(36)28(38)39;1-17-2-5-23(30)19(10-17)14-34-8-6-29(33,7-9-34)16-39-26-13-24(32)22(12-21(26)18-3-4-18)27(36)35-15-20(31)11-25(35)28(37)38;1-17-2-5-24(31)20(10-17)14-33-8-6-18(7-9-33)16-38-27-13-25(32)23(12-22(27)19-3-4-19)28(35)34-15-21(30)11-26(34)29(36)37;29-21-10-22(30)24(33)7-17(21)12-34-5-3-15(4-6-34)14-39-26-11-23(32)20(9-19(26)16-1-2-16)27(36)35-13-18(31)8-25(35)28(37)38;29-22-4-1-17(9-24(22)32)13-33-7-5-16(6-8-33)15-38-26-12-23(31)21(11-20(26)18-2-3-18)27(35)34-14-19(30)10-25(34)28(36)37/h5-6,11,13-14,18-20,23,28,35H,3-4,7-10,12,15-17H2,1-2H3,(H,39,40);7-9,11-12,16,18,20,25H,1-6,10,13-15H2,(H,39,40);8-9,11-12,17,19,24H,2-7,10,13-15H2,1H3,(H,38,39);2,5,10,12-13,18,20,25H,3-4,6-9,11,14-16H2,1H3,(H,37,38);2,5,10,12-13,18-19,21,26H,3-4,6-9,11,14-16H2,1H3,(H,36,37);7,9-11,15-16,18,25H,1-6,8,12-14H2,(H,37,38);1,4,9,11-12,16,18-19,25H,2-3,5-8,10,13-15H2,(H,36,37)/t23-,28+;20-,25+;19-,24+;20-,25+;21-,26+;18-,25+;19-,25+/m1111111/s1.
What are the key properties of (2S,4R)-1-[4-[[1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(2-chloro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[5-fluoro-2-(propan-2-ylamino)phenyl]methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid?
(2S,4R)-1-[4-[[1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(2-chloro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[5-fluoro-2-(propan-2-ylamino)phenyl]methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 4005.76 g/mol, XLogP of 39.86, 59 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-[[1-[(3-chloro-2-fluoro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[(2-chloro-5-methylphenyl)methyl]-4-fluoropiperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-[[1-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[5-fluoro-2-(propan-2-ylamino)phenyl]methyl]piperidin-4-yl]methoxy]benzoyl]-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159295898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).