4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-4-(1,1-difluoroethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid

C104H89F24N7O12S3 — CID 157495268

About 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-4-(1,1-difluoroethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid

4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-4-(1,1-difluoroethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid (PubChem CID 157495268) has the molecular formula C104H89F24N7O12S3 and a molecular weight of 2181.05 g/mol. Its IUPAC name is 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-4-(1,1-difluoroethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-4-(1,1-difluoroethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid
• PubChem CID: 157495268
• Molecular Formula: C104H89F24N7O12S3
• Molecular Weight: 2181.05 g/mol
• Exact Mass: 2179.53
• IUPAC Name: 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-4-(1,1-difluoroethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid
• SMILES: COc1ccc(C2CCC(C(=O)O)CC2)cc1-c1ccc(C(C)(F)F)nc1CN1C(=O)S[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.COc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ccc(C(C)(F)F)nc1CN1C(=O)S[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(C)(F)F)cc1CN1C(=O)S[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C35H29F8N3O4S.C35H28F8N2O4S.C34H32F8N2O4S/c1-16-8-20(31(47)48)9-17(2)28(16)21-12-25(30(50-5)44-14-21)24-6-7-27(33(4,36)37)45-26(24)15-46-18(3)29(51-32(46)49)19-10-22(34(38,39)40)13-23(11-19)35(41,42)43;1-17-9-19(31(46)47)5-7-26(17)21-13-28(30(49-4)44-15-21)27-8-6-23(33(3,36)37)12-22(27)16-45-18(2)29(50-32(45)48)20-10-24(34(38,39)40)14-25(11-20)35(41,42)43;1-17-29(21-12-22(33(37,38)39)15-23(13-21)34(40,41)42)49-31(47)44(17)16-26-24(9-11-28(43-26)32(2,35)36)25-14-20(8-10-27(25)48-3)18-4-6-19(7-5-18)30(45)46/h6-14,18,29H,15H2,1-5H3,(H,47,48);5-15,18,29H,16H2,1-4H3,(H,46,47);8-15,17-19,29H,4-7,16H2,1-3H3,(H,45,46)/t2*18-,29-;17-,18?,19?,29-/m000/s1
• InChIKey: BXTIBWCXIQUTCS-ZMYBQAJQSA-N
• XLogP: 30.52
• TPSA: 252.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2181.05
LogP ≤ 5	30.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-4-(1,1-difluoroethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?

The IUPAC name of 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-4-(1,1-difluoroethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid (CID 157495268) is 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-4-(1,1-difluoroethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid.

What is the SMILES notation for 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-4-(1,1-difluoroethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?

The canonical SMILES for 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-4-(1,1-difluoroethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid is COc1ccc(C2CCC(C(=O)O)CC2)cc1-c1ccc(C(C)(F)F)nc1CN1C(=O)S[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.COc1ncc(-c2c(C)cc(C(=O)O)cc2C)cc1-c1ccc(C(C)(F)F)nc1CN1C(=O)S[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(C)(F)F)cc1CN1C(=O)S[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.

What is the InChIKey of 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-4-(1,1-difluoroethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?

The InChIKey is BXTIBWCXIQUTCS-ZMYBQAJQSA-N. The full InChI is InChI=1S/C35H29F8N3O4S.C35H28F8N2O4S.C34H32F8N2O4S/c1-16-8-20(31(47)48)9-17(2)28(16)21-12-25(30(50-5)44-14-21)24-6-7-27(33(4,36)37)45-26(24)15-46-18(3)29(51-32(46)49)19-10-22(34(38,39)40)13-23(11-19)35(41,42)43;1-17-9-19(31(46)47)5-7-26(17)21-13-28(30(49-4)44-15-21)27-8-6-23(33(3,36)37)12-22(27)16-45-18(2)29(50-32(45)48)20-10-24(34(38,39)40)14-25(11-20)35(41,42)43;1-17-29(21-12-22(33(37,38)39)15-23(13-21)34(40,41)42)49-31(47)44(17)16-26-24(9-11-28(43-26)32(2,35)36)25-14-20(8-10-27(25)48-3)18-4-6-19(7-5-18)30(45)46/h6-14,18,29H,15H2,1-5H3,(H,47,48);5-15,18,29H,16H2,1-4H3,(H,46,47);8-15,17-19,29H,4-7,16H2,1-3H3,(H,45,46)/t2*18-,29-;17-,18?,19?,29-/m000/s1.

What are the key properties of 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-4-(1,1-difluoroethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?

4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-4-(1,1-difluoroethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid has a molecular weight of 2181.05 g/mol, XLogP of 30.52, 24 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-4-(1,1-difluoroethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid;4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-thiazolidin-3-yl]methyl]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 157495268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).