3-[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]-2,2-dimethylpropanoic acid

C33H37F6NO5 — CID 70675096

IUPAC3-[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]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(CC(C)(C)C(=O)O)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/C33H37F6NO5/c1-18-27(20-12-22(32(34,35)36)14-23(13-20)33(37,38)39)45-29(43)40(18)17-21-16-30(2,3)10-9-24(21)25-11-19(7-8-26(25)44-6)15-31(4,5)28(41)42/h7-8,11-14,18,27H,9-10,15-17H2,1-6H3,(H,41,42)/t18-,27-/m0/s1
InChIKeyWZROLOWMYVHNIJ-MYUZEXMDSA-N
MW641.65 g/mol
LogP8.93
Rot. Bonds8

About 3-[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]-2,2-dimethylpropanoic acid

3-[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]-2,2-dimethylpropanoic acid (PubChem CID 70675096) has the molecular formula C33H37F6NO5 and a molecular weight of 641.65 g/mol. Its IUPAC name is 3-[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]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[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]-2,2-dimethylpropanoic acid
PubChem CID70675096
Molecular FormulaC33H37F6NO5
Molecular Weight641.65 g/mol
Exact Mass641.26
IUPAC Name3-[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]-2,2-dimethylpropanoic acid
SMILESCOc1ccc(CC(C)(C)C(=O)O)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/C33H37F6NO5/c1-18-27(20-12-22(32(34,35)36)14-23(13-20)33(37,38)39)45-29(43)40(18)17-21-16-30(2,3)10-9-24(21)25-11-19(7-8-26(25)44-6)15-31(4,5)28(41)42/h7-8,11-14,18,27H,9-10,15-17H2,1-6H3,(H,41,42)/t18-,27-/m0/s1
InChIKeyWZROLOWMYVHNIJ-MYUZEXMDSA-N
XLogP8.93
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.65
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[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]-2,2-dimethylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[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]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[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]-2,2-dimethylpropanoic acid (CID 70675096) is 3-[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]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[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]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[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]-2,2-dimethylpropanoic acid is COc1ccc(CC(C)(C)C(=O)O)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 3-[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]-2,2-dimethylpropanoic acid?
The InChIKey is WZROLOWMYVHNIJ-MYUZEXMDSA-N. The full InChI is InChI=1S/C33H37F6NO5/c1-18-27(20-12-22(32(34,35)36)14-23(13-20)33(37,38)39)45-29(43)40(18)17-21-16-30(2,3)10-9-24(21)25-11-19(7-8-26(25)44-6)15-31(4,5)28(41)42/h7-8,11-14,18,27H,9-10,15-17H2,1-6H3,(H,41,42)/t18-,27-/m0/s1.
What are the key properties of 3-[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]-2,2-dimethylpropanoic acid?
3-[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]-2,2-dimethylpropanoic acid has a molecular weight of 641.65 g/mol, XLogP of 8.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 70675096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).