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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbenzoic acid

C37H34F9NO5 — CID 77107109

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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbenzoic acid
SMILESCOc1cc(C(F)(F)F)c(-c2ccc(C(=O)O)cc2C)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/C37H34F9NO5/c1-18-10-20(32(48)49)6-7-25(18)27-14-28(30(51-5)15-29(27)37(44,45)46)26-8-9-34(3,4)16-22(26)17-47-19(2)31(52-33(47)50)21-11-23(35(38,39)40)13-24(12-21)36(41,42)43/h6-7,10-15,19,31H,8-9,16-17H2,1-5H3,(H,48,49)/t19-,31-/m0/s1
InChIKeyUWAFCWDXYRJTMJ-RQZFFVEVSA-N
MW743.66 g/mol
LogP10.97
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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbenzoic 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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbenzoic acid (PubChem CID 77107109) has the molecular formula C37H34F9NO5 and a molecular weight of 743.66 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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbenzoic 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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbenzoic acid
PubChem CID77107109
Molecular FormulaC37H34F9NO5
Molecular Weight743.66 g/mol
Exact Mass743.23
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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbenzoic acid
SMILESCOc1cc(C(F)(F)F)c(-c2ccc(C(=O)O)cc2C)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/C37H34F9NO5/c1-18-10-20(32(48)49)6-7-25(18)27-14-28(30(51-5)15-29(27)37(44,45)46)26-8-9-34(3,4)16-22(26)17-47-19(2)31(52-33(47)50)21-11-23(35(38,39)40)13-24(12-21)36(41,42)43/h6-7,10-15,19,31H,8-9,16-17H2,1-5H3,(H,48,49)/t19-,31-/m0/s1
InChIKeyUWAFCWDXYRJTMJ-RQZFFVEVSA-N
XLogP10.97
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.66
LogP ≤ 510.97
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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbenzoic acid with MolForge

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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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbenzoic 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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbenzoic acid (CID 77107109) 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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbenzoic 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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbenzoic 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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbenzoic acid is COc1cc(C(F)(F)F)c(-c2ccc(C(=O)O)cc2C)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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbenzoic acid?
The InChIKey is UWAFCWDXYRJTMJ-RQZFFVEVSA-N. The full InChI is InChI=1S/C37H34F9NO5/c1-18-10-20(32(48)49)6-7-25(18)27-14-28(30(51-5)15-29(27)37(44,45)46)26-8-9-34(3,4)16-22(26)17-47-19(2)31(52-33(47)50)21-11-23(35(38,39)40)13-24(12-21)36(41,42)43/h6-7,10-15,19,31H,8-9,16-17H2,1-5H3,(H,48,49)/t19-,31-/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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbenzoic 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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbenzoic acid has a molecular weight of 743.66 g/mol, XLogP of 10.97, 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]-4-methoxy-2-(trifluoromethyl)phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 77107109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).