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

C35H34F5NO5 — CID 118506723

IUPAC4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-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)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C35H34F5NO5/c1-18-10-21(12-24(11-18)35(38,39)40)31-19(2)41(33(44)46-31)17-23-16-34(3,4)9-8-25(23)26-13-20(6-7-29(26)45-5)30-27(36)14-22(32(42)43)15-28(30)37/h6-7,10-15,19,31H,8-9,16-17H2,1-5H3,(H,42,43)/t19-,31-/m0/s1
InChIKeyFRKATNJKWUELHD-RQZFFVEVSA-N
MW643.65 g/mol
LogP9.21
Rot. Bonds7

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

4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid (PubChem CID 118506723) has the molecular formula C35H34F5NO5 and a molecular weight of 643.65 g/mol. Its IUPAC name is 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid
PubChem CID118506723
Molecular FormulaC35H34F5NO5
Molecular Weight643.65 g/mol
Exact Mass643.24
IUPAC Name4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-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)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C35H34F5NO5/c1-18-10-21(12-24(11-18)35(38,39)40)31-19(2)41(33(44)46-31)17-23-16-34(3,4)9-8-25(23)26-13-20(6-7-29(26)45-5)30-27(36)14-22(32(42)43)15-28(30)37/h6-7,10-15,19,31H,8-9,16-17H2,1-5H3,(H,42,43)/t19-,31-/m0/s1
InChIKeyFRKATNJKWUELHD-RQZFFVEVSA-N
XLogP9.21
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.65
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid with MolForge

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Related Compounds

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
4-[3-[4,4-dimethyl-2-[[(4R,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 118506690
methyl 4-[3-[4,4-dimethyl-2-[[(4R,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3-methylbenzoate
CID 118506691
methyl 4-[3-[4,4-dimethyl-2-[[(4R,5S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3-methylbenzoate
CID 118506687
methyl 5-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]pyridine-2-carboxylate
CID 122691266
4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxy-2-(trifluoromethyl)phenyl]-2-methoxybenzoic acid
CID 118506758
4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-2,2-dimethylbutanoic acid
CID 70914843
methyl 2-[3-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3-methyl-4-phenylbenzoate
CID 118498026
methyl 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3-nitrobenzoate
CID 118506705
methyl 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxy-2-(trifluoromethyl)phenyl]benzoate
CID 118506733
4-[4-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-5-methoxypyrimidin-2-yl]benzoic acid
CID 118506753
N-[3-[4,4-dimethyl-2-[[4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-N,2-dimethylpropanamide
CID 123633521

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid (CID 118506723) is 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-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)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1.
What is the InChIKey of 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid?
The InChIKey is FRKATNJKWUELHD-RQZFFVEVSA-N. The full InChI is InChI=1S/C35H34F5NO5/c1-18-10-21(12-24(11-18)35(38,39)40)31-19(2)41(33(44)46-31)17-23-16-34(3,4)9-8-25(23)26-13-20(6-7-29(26)45-5)30-27(36)14-22(32(42)43)15-28(30)37/h6-7,10-15,19,31H,8-9,16-17H2,1-5H3,(H,42,43)/t19-,31-/m0/s1.
What are the key properties of 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid?
4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid has a molecular weight of 643.65 g/mol, XLogP of 9.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3,5-difluorobenzoic acid is sourced from PubChem (CID 118506723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).