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]benzoic acid

C35H32F7NO5 — CID 77105308

IUPAC4-[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]benzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2)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/C35H32F7NO5/c1-18-30(21-11-23(34(37,38)39)13-24(12-21)35(40,41)42)48-32(46)43(18)17-22-16-33(2,3)10-9-25(22)27-14-26(28(36)15-29(27)47-4)19-5-7-20(8-6-19)31(44)45/h5-8,11-15,18,30H,9-10,16-17H2,1-4H3,(H,44,45)/t18-,30-/m0/s1
InChIKeyAZJLDTWYYQRRTE-PBYQXAPXSA-N
MW679.63 g/mol
LogP9.78
Rot. Bonds7

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]benzoic 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]benzoic acid (PubChem CID 77105308) has the molecular formula C35H32F7NO5 and a molecular weight of 679.63 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]benzoic acid.

Molecular Properties

Compound Name4-[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]benzoic acid
PubChem CID77105308
Molecular FormulaC35H32F7NO5
Molecular Weight679.63 g/mol
Exact Mass679.22
IUPAC Name4-[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]benzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2)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/C35H32F7NO5/c1-18-30(21-11-23(34(37,38)39)13-24(12-21)35(40,41)42)48-32(46)43(18)17-22-16-33(2,3)10-9-25(22)27-14-26(28(36)15-29(27)47-4)19-5-7-20(8-6-19)31(44)45/h5-8,11-15,18,30H,9-10,16-17H2,1-4H3,(H,44,45)/t18-,30-/m0/s1
InChIKeyAZJLDTWYYQRRTE-PBYQXAPXSA-N
XLogP9.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.63
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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]benzoic acid with MolForge

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Related Compounds

US9714221, Example 159
CID 130232413
2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-methoxy-2-methyl-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 25010573
2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-methoxy-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 25010576
2-[3-[4-fluoro-2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]-4-methoxyphenyl]acetic acid
CID 44205513
2-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 44205724
(2S)-1-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 52933065
4-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid
CID 71526200
4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-methyl-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
CID 71526289
4-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-methyl-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71526291
CID 71526379
CID 71526379
4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
CID 71526636
4-[5-[2-[(1R,5S,7aS)-1-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
CID 89522263

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]benzoic 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]benzoic acid (CID 77105308) 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]benzoic 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]benzoic 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]benzoic acid is COc1cc(F)c(-c2ccc(C(=O)O)cc2)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]benzoic acid?
The InChIKey is AZJLDTWYYQRRTE-PBYQXAPXSA-N. The full InChI is InChI=1S/C35H32F7NO5/c1-18-30(21-11-23(34(37,38)39)13-24(12-21)35(40,41)42)48-32(46)43(18)17-22-16-33(2,3)10-9-25(22)27-14-26(28(36)15-29(27)47-4)19-5-7-20(8-6-19)31(44)45/h5-8,11-15,18,30H,9-10,16-17H2,1-4H3,(H,44,45)/t18-,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]benzoic 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]benzoic acid has a molecular weight of 679.63 g/mol, XLogP of 9.78, 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]benzoic acid is sourced from PubChem (CID 77105308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).