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

C35H31F8NO5 — CID 90317404

IUPAC4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid
SMILESCOc1ccc(-c2c(F)cc(C(=O)O)cc2F)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
InChIInChI=1S/C35H31F8NO5/c1-17-30(19-9-22(34(38,39)40)14-23(10-19)35(41,42)43)49-32(47)44(17)16-21-15-33(2,3)8-7-24(21)25-11-18(5-6-28(25)48-4)29-26(36)12-20(31(45)46)13-27(29)37/h5-6,9-14,17,30H,7-8,15-16H2,1-4H3,(H,45,46)/t17-,30-/m0/s1
InChIKeyLJNLOXFAJIBKKX-ZOKDDAQRSA-N
MW697.62 g/mol
LogP9.92
Rot. Bonds7

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

4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid (PubChem CID 90317404) has the molecular formula C35H31F8NO5 and a molecular weight of 697.62 g/mol. Its IUPAC name is 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid
PubChem CID90317404
Molecular FormulaC35H31F8NO5
Molecular Weight697.62 g/mol
Exact Mass697.21
IUPAC Name4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid
SMILESCOc1ccc(-c2c(F)cc(C(=O)O)cc2F)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
InChIInChI=1S/C35H31F8NO5/c1-17-30(19-9-22(34(38,39)40)14-23(10-19)35(41,42)43)49-32(47)44(17)16-21-15-33(2,3)8-7-24(21)25-11-18(5-6-28(25)48-4)29-26(36)12-20(31(45)46)13-27(29)37/h5-6,9-14,17,30H,7-8,15-16H2,1-4H3,(H,45,46)/t17-,30-/m0/s1
InChIKeyLJNLOXFAJIBKKX-ZOKDDAQRSA-N
XLogP9.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.62
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic 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-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid (CID 90317404) is 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid is COc1ccc(-c2c(F)cc(C(=O)O)cc2F)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-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid?
The InChIKey is LJNLOXFAJIBKKX-ZOKDDAQRSA-N. The full InChI is InChI=1S/C35H31F8NO5/c1-17-30(19-9-22(34(38,39)40)14-23(10-19)35(41,42)43)49-32(47)44(17)16-21-15-33(2,3)8-7-24(21)25-11-18(5-6-28(25)48-4)29-26(36)12-20(31(45)46)13-27(29)37/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-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid?
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid has a molecular weight of 697.62 g/mol, XLogP of 9.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 90317404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).