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-methylphenyl]-3-methylbenzoic acid

C36H35F6NO4 — CID 77105312

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-methylphenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cc(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)ccc1C
InChIInChI=1S/C36H35F6NO4/c1-19-6-7-22(15-30(19)28-9-8-23(32(44)45)12-20(28)2)29-10-11-34(4,5)17-25(29)18-43-21(3)31(47-33(43)46)24-13-26(35(37,38)39)16-27(14-24)36(40,41)42/h6-9,12-16,21,31H,10-11,17-18H2,1-5H3,(H,44,45)/t21-,31-/m0/s1
InChIKeyAZFSMKZMGFOEJM-BGOLNKOXSA-N
MW659.67 g/mol
LogP10.25
Rot. Bonds6

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-methylphenyl]-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]-2-methylphenyl]-3-methylbenzoic acid (PubChem CID 77105312) has the molecular formula C36H35F6NO4 and a molecular weight of 659.67 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-methylphenyl]-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]-2-methylphenyl]-3-methylbenzoic acid
PubChem CID77105312
Molecular FormulaC36H35F6NO4
Molecular Weight659.67 g/mol
Exact Mass659.25
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-methylphenyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cc(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)ccc1C
InChIInChI=1S/C36H35F6NO4/c1-19-6-7-22(15-30(19)28-9-8-23(32(44)45)12-20(28)2)29-10-11-34(4,5)17-25(29)18-43-21(3)31(47-33(43)46)24-13-26(35(37,38)39)16-27(14-24)36(40,41)42/h6-9,12-16,21,31H,10-11,17-18H2,1-5H3,(H,44,45)/t21-,31-/m0/s1
InChIKeyAZFSMKZMGFOEJM-BGOLNKOXSA-N
XLogP10.25
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.67
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylphenyl]-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]-2-methylphenyl]-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]-2-methylphenyl]-3-methylbenzoic acid (CID 77105312) 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-methylphenyl]-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]-2-methylphenyl]-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]-2-methylphenyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1-c1cc(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)ccc1C.
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-methylphenyl]-3-methylbenzoic acid?
The InChIKey is AZFSMKZMGFOEJM-BGOLNKOXSA-N. The full InChI is InChI=1S/C36H35F6NO4/c1-19-6-7-22(15-30(19)28-9-8-23(32(44)45)12-20(28)2)29-10-11-34(4,5)17-25(29)18-43-21(3)31(47-33(43)46)24-13-26(35(37,38)39)16-27(14-24)36(40,41)42/h6-9,12-16,21,31H,10-11,17-18H2,1-5H3,(H,44,45)/t21-,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]-2-methylphenyl]-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]-2-methylphenyl]-3-methylbenzoic acid has a molecular weight of 659.67 g/mol, XLogP of 10.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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-methylphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 77105312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).