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]-5-fluorophenyl]-3-methylbenzoic acid

C35H32F7NO4 — CID 90317182

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]-5-fluorophenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cc(F)cc(C2=C(CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)CC(C)(C)CC2)c1
InChIInChI=1S/C35H32F7NO4/c1-18-9-20(31(44)45)5-6-28(18)21-10-22(14-27(36)13-21)29-7-8-33(3,4)16-24(29)17-43-19(2)30(47-32(43)46)23-11-25(34(37,38)39)15-26(12-23)35(40,41)42/h5-6,9-15,19,30H,7-8,16-17H2,1-4H3,(H,44,45)/t19-,30-/m0/s1
InChIKeyZWXPHAICTKQYSA-ADSBAMQRSA-N
MW663.63 g/mol
LogP10.08
Rot. Bonds6

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]-5-fluorophenyl]-3-methylbenzoic 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]-5-fluorophenyl]-3-methylbenzoic acid (PubChem CID 90317182) has the molecular formula C35H32F7NO4 and a molecular weight of 663.63 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]-5-fluorophenyl]-3-methylbenzoic 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]-5-fluorophenyl]-3-methylbenzoic acid
PubChem CID90317182
Molecular FormulaC35H32F7NO4
Molecular Weight663.63 g/mol
Exact Mass663.22
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]-5-fluorophenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cc(F)cc(C2=C(CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)CC(C)(C)CC2)c1
InChIInChI=1S/C35H32F7NO4/c1-18-9-20(31(44)45)5-6-28(18)21-10-22(14-27(36)13-21)29-7-8-33(3,4)16-24(29)17-43-19(2)30(47-32(43)46)23-11-25(34(37,38)39)15-26(12-23)35(40,41)42/h5-6,9-15,19,30H,7-8,16-17H2,1-4H3,(H,44,45)/t19-,30-/m0/s1
InChIKeyZWXPHAICTKQYSA-ADSBAMQRSA-N
XLogP10.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.63
LogP ≤ 510.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-5-fluorophenyl]-3-methylbenzoic 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]-5-fluorophenyl]-3-methylbenzoic 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]-5-fluorophenyl]-3-methylbenzoic acid (CID 90317182) 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]-5-fluorophenyl]-3-methylbenzoic 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]-5-fluorophenyl]-3-methylbenzoic 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]-5-fluorophenyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1cc(F)cc(C2=C(CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)CC(C)(C)CC2)c1.
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]-5-fluorophenyl]-3-methylbenzoic acid?
The InChIKey is ZWXPHAICTKQYSA-ADSBAMQRSA-N. The full InChI is InChI=1S/C35H32F7NO4/c1-18-9-20(31(44)45)5-6-28(18)21-10-22(14-27(36)13-21)29-7-8-33(3,4)16-24(29)17-43-19(2)30(47-32(43)46)23-11-25(34(37,38)39)15-26(12-23)35(40,41)42/h5-6,9-15,19,30H,7-8,16-17H2,1-4H3,(H,44,45)/t19-,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]-5-fluorophenyl]-3-methylbenzoic 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]-5-fluorophenyl]-3-methylbenzoic acid has a molecular weight of 663.63 g/mol, XLogP of 10.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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]-5-fluorophenyl]-3-methylbenzoic acid is sourced from PubChem (CID 90317182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).