methyl 4-[5-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]benzoate

C35H32F7NO4 — CID 130179792

IUPACmethyl 4-[5-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C3=C(CN4C(=O)OC(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)ccc2F)cc1
InChIInChI=1S/C35H32F7NO4/c1-19-30(23-13-25(34(37,38)39)16-26(14-23)35(40,41)42)47-32(45)43(19)18-24-17-33(2,3)12-11-27(24)22-9-10-29(36)28(15-22)20-5-7-21(8-6-20)31(44)46-4/h5-10,13-16,19,30H,11-12,17-18H2,1-4H3/t19-,30?/m0/s1
InChIKeyXVRDGFHURCIXTG-QUZMYUOTSA-N
MW663.63 g/mol
LogP9.86
Rot. Bonds6

About methyl 4-[5-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]benzoate

methyl 4-[5-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]benzoate (PubChem CID 130179792) has the molecular formula C35H32F7NO4 and a molecular weight of 663.63 g/mol. Its IUPAC name is methyl 4-[5-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]benzoate
PubChem CID130179792
Molecular FormulaC35H32F7NO4
Molecular Weight663.63 g/mol
Exact Mass663.22
IUPAC Namemethyl 4-[5-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C3=C(CN4C(=O)OC(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)ccc2F)cc1
InChIInChI=1S/C35H32F7NO4/c1-19-30(23-13-25(34(37,38)39)16-26(14-23)35(40,41)42)47-32(45)43(19)18-24-17-33(2,3)12-11-27(24)22-9-10-29(36)28(15-22)20-5-7-21(8-6-20)31(44)46-4/h5-10,13-16,19,30H,11-12,17-18H2,1-4H3/t19-,30?/m0/s1
InChIKeyXVRDGFHURCIXTG-QUZMYUOTSA-N
XLogP9.86
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.63
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[5-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 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]-4-fluorophenyl]benzoate
CID 90317505
methyl 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-(trifluoromethyl)phenyl]benzoate
CID 130179755
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-chloro-4-fluorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 90317247
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-(trifluoromethyl)phenyl]-3-fluorobenzoic acid
CID 90317347
methyl 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxy-2-(trifluoromethyl)phenyl]benzoate
CID 118506733
methyl 4-[3-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-5-(trifluoromethyl)phenyl]-3-methylbenzoate
CID 118506838
methyl 4-[3-[4,4-dimethyl-2-[[(4R,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3-methylbenzoate
CID 118506691
methyl 4-[3-[4,4-dimethyl-2-[[(4R,5S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3-methylbenzoate
CID 118506687
methyl 4-[5-[2-[[(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-methylphenyl]-3-methylbenzoate
CID 130180305
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]-4-methoxyphenyl]-3,5-difluorobenzoic acid
CID 90317404
methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-methylphenyl]-2-fluorophenyl]benzoate
CID 143502117
methyl 4-[4-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-5-methoxypyrimidin-2-yl]benzoate
CID 118506751

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]benzoate?
The IUPAC name of methyl 4-[5-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]benzoate (CID 130179792) is methyl 4-[5-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]benzoate.
What is the SMILES notation for methyl 4-[5-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]benzoate?
The canonical SMILES for methyl 4-[5-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]benzoate is COC(=O)c1ccc(-c2cc(C3=C(CN4C(=O)OC(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)ccc2F)cc1.
What is the InChIKey of methyl 4-[5-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]benzoate?
The InChIKey is XVRDGFHURCIXTG-QUZMYUOTSA-N. The full InChI is InChI=1S/C35H32F7NO4/c1-19-30(23-13-25(34(37,38)39)16-26(14-23)35(40,41)42)47-32(45)43(19)18-24-17-33(2,3)12-11-27(24)22-9-10-29(36)28(15-22)20-5-7-21(8-6-20)31(44)46-4/h5-10,13-16,19,30H,11-12,17-18H2,1-4H3/t19-,30?/m0/s1.
What are the key properties of methyl 4-[5-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]benzoate?
methyl 4-[5-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]benzoate has a molecular weight of 663.63 g/mol, XLogP of 9.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]benzoate is sourced from PubChem (CID 130179792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).