4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid

C35H31ClF7NO5 — CID 90317399

About 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid

4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid (PubChem CID 90317399) has the molecular formula C35H31ClF7NO5 and a molecular weight of 714.07 g/mol. Its IUPAC name is 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid
• PubChem CID: 90317399
• Molecular Formula: C35H31ClF7NO5
• Molecular Weight: 714.07 g/mol
• Exact Mass: 713.18
• IUPAC Name: 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid
• SMILES: COc1cc(F)c(-c2ccc(C(=O)O)cc2Cl)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
• InChI: InChI=1S/C35H31ClF7NO5/c1-17-30(19-9-21(34(38,39)40)12-22(10-19)35(41,42)43)49-32(47)44(17)16-20-15-33(2,3)8-7-23(20)26-13-25(28(37)14-29(26)48-4)24-6-5-18(31(45)46)11-27(24)36/h5-6,9-14,17,30H,7-8,15-16H2,1-4H3,(H,45,46)/t17-,30-/m0/s1
• InChIKey: UEPLKMYNCHSCMC-ZOKDDAQRSA-N
• XLogP: 10.44
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.07
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid?

The IUPAC name of 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid (CID 90317399) is 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid.

What is the SMILES notation for 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid?

The canonical SMILES for 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid is COc1cc(F)c(-c2ccc(C(=O)O)cc2Cl)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1.

What is the InChIKey of 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid?

The InChIKey is UEPLKMYNCHSCMC-ZOKDDAQRSA-N. The full InChI is InChI=1S/C35H31ClF7NO5/c1-17-30(19-9-21(34(38,39)40)12-22(10-19)35(41,42)43)49-32(47)44(17)16-20-15-33(2,3)8-7-23(20)26-13-25(28(37)14-29(26)48-4)24-6-5-18(31(45)46)11-27(24)36/h5-6,9-14,17,30H,7-8,15-16H2,1-4H3,(H,45,46)/t17-,30-/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-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid?

4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid has a molecular weight of 714.07 g/mol, XLogP of 10.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-3-chlorobenzoic acid is sourced from PubChem (CID 90317399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).