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]-3-methylbenzoic acid

C35H28F8N2O4S — CID 121440450

IUPAC4-[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]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(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/C35H28F8N2O4S/c1-17-11-20(31(46)47)5-7-24(17)19-6-9-28(49-4)26(14-19)25-8-10-29(33(3,36)37)44-27(25)16-45-18(2)30(50-32(45)48)21-12-22(34(38,39)40)15-23(13-21)35(41,42)43/h5-15,18,30H,16H2,1-4H3,(H,46,47)/t18-,30-/m0/s1
InChIKeyDRQMLHLOEILZPX-PBYQXAPXSA-N
MW724.67 g/mol
LogP10.38
Rot. Bonds8

About 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]-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]-3-methylbenzoic acid (PubChem CID 121440450) has the molecular formula C35H28F8N2O4S and a molecular weight of 724.67 g/mol. Its IUPAC name is 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]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[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]-3-methylbenzoic acid
PubChem CID121440450
Molecular FormulaC35H28F8N2O4S
Molecular Weight724.67 g/mol
Exact Mass724.16
IUPAC Name4-[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]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(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/C35H28F8N2O4S/c1-17-11-20(31(46)47)5-7-24(17)19-6-9-28(49-4)26(14-19)25-8-10-29(33(3,36)37)44-27(25)16-45-18(2)30(50-32(45)48)21-12-22(34(38,39)40)15-23(13-21)35(41,42)43/h5-15,18,30H,16H2,1-4H3,(H,46,47)/t18-,30-/m0/s1
InChIKeyDRQMLHLOEILZPX-PBYQXAPXSA-N
XLogP10.38
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.67
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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]-3-methylbenzoic acid?
The IUPAC name of 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]-3-methylbenzoic acid (CID 121440450) is 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]-3-methylbenzoic acid.
What is the SMILES notation for 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]-3-methylbenzoic acid?
The canonical SMILES for 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]-3-methylbenzoic acid is COc1ccc(-c2ccc(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-[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]-3-methylbenzoic acid?
The InChIKey is DRQMLHLOEILZPX-PBYQXAPXSA-N. The full InChI is InChI=1S/C35H28F8N2O4S/c1-17-11-20(31(46)47)5-7-24(17)19-6-9-28(49-4)26(14-19)25-8-10-29(33(3,36)37)44-27(25)16-45-18(2)30(50-32(45)48)21-12-22(34(38,39)40)15-23(13-21)35(41,42)43/h5-15,18,30H,16H2,1-4H3,(H,46,47)/t18-,30-/m0/s1.
What are the key properties of 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]-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]-3-methylbenzoic acid has a molecular weight of 724.67 g/mol, XLogP of 10.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-3-methylbenzoic acid is sourced from PubChem (CID 121440450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).