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

C35H29F8N3O4S — CID 121440449

IUPAC4-[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
SMILESCOc1ncc(-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
InChIInChI=1S/C35H29F8N3O4S/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/h6-14,18,29H,15H2,1-5H3,(H,47,48)/t18-,29-/m0/s1
InChIKeyRQJKJZPRVCCMJD-YRVHBCJASA-N
MW739.68 g/mol
LogP10.08
Rot. Bonds8

About 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]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid (PubChem CID 121440449) has the molecular formula C35H29F8N3O4S and a molecular weight of 739.68 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]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[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 CID121440449
Molecular FormulaC35H29F8N3O4S
Molecular Weight739.68 g/mol
Exact Mass739.18
IUPAC Name4-[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
SMILESCOc1ncc(-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
InChIInChI=1S/C35H29F8N3O4S/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/h6-14,18,29H,15H2,1-5H3,(H,47,48)/t18-,29-/m0/s1
InChIKeyRQJKJZPRVCCMJD-YRVHBCJASA-N
XLogP10.08
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.68
LogP ≤ 510.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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]-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]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid (CID 121440449) is 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]-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]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid is 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.
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]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid?
The InChIKey is RQJKJZPRVCCMJD-YRVHBCJASA-N. The full InChI is InChI=1S/C35H29F8N3O4S/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/h6-14,18,29H,15H2,1-5H3,(H,47,48)/t18-,29-/m0/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]-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]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid has a molecular weight of 739.68 g/mol, XLogP of 10.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]-6-(1,1-difluoroethyl)-3-pyridinyl]-6-methoxy-3-pyridinyl]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 121440449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).