4-[4-[2-[3-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]propyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxypyrimidin-2-yl]-2-fluorobenzoate

C35H33F7N3O5- — CID 151892532

IUPAC4-[4-[2-[3-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]propyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxypyrimidin-2-yl]-2-fluorobenzoate
SMILESCOc1cnc(-c2ccc(C(=O)[O-])c(F)c2)nc1C1=C(CCCN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C35H34F7N3O5/c1-18-29(21-12-22(34(37,38)39)15-23(13-21)35(40,41)42)50-32(48)45(18)11-5-6-20-16-33(2,3)10-9-24(20)28-27(49-4)17-43-30(44-28)19-7-8-25(31(46)47)26(36)14-19/h7-8,12-15,17-18,29H,5-6,9-11,16H2,1-4H3,(H,46,47)/p-1/t18-,29-/m0/s1
InChIKeySRANDYYPAIGPSW-YRVHBCJASA-M
MW708.65 g/mol
LogP8.02
Rot. Bonds9

About 4-[4-[2-[3-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]propyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxypyrimidin-2-yl]-2-fluorobenzoate

4-[4-[2-[3-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]propyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxypyrimidin-2-yl]-2-fluorobenzoate (PubChem CID 151892532) has the molecular formula C35H33F7N3O5- and a molecular weight of 708.65 g/mol. Its IUPAC name is 4-[4-[2-[3-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]propyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxypyrimidin-2-yl]-2-fluorobenzoate.

Molecular Properties

Compound Name4-[4-[2-[3-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]propyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxypyrimidin-2-yl]-2-fluorobenzoate
PubChem CID151892532
Molecular FormulaC35H33F7N3O5-
Molecular Weight708.65 g/mol
Exact Mass708.23
IUPAC Name4-[4-[2-[3-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]propyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxypyrimidin-2-yl]-2-fluorobenzoate
SMILESCOc1cnc(-c2ccc(C(=O)[O-])c(F)c2)nc1C1=C(CCCN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C35H34F7N3O5/c1-18-29(21-12-22(34(37,38)39)15-23(13-21)35(40,41)42)50-32(48)45(18)11-5-6-20-16-33(2,3)10-9-24(20)28-27(49-4)17-43-30(44-28)19-7-8-25(31(46)47)26(36)14-19/h7-8,12-15,17-18,29H,5-6,9-11,16H2,1-4H3,(H,46,47)/p-1/t18-,29-/m0/s1
InChIKeySRANDYYPAIGPSW-YRVHBCJASA-M
XLogP8.02
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.65
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-[2-[3-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]propyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxypyrimidin-2-yl]-2-fluorobenzoate 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

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]benzoic acid
CID 118506753
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
methyl 4-[4-[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-methoxypyrimidin-2-yl]-3-methylbenzoate
CID 77106512
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 5-[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-methylpyridine-2-carboxylate
CID 77106302
5-[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-fluoropyridine-2-carboxylic acid
CID 77106916
ethyl 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]-2-fluorobenzoate
CID 118506737
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-[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
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
methyl 5-[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]-4-methoxyphenyl]pyridine-2-carboxylate
CID 122691266
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]-4-methoxyphenyl]-3,5-difluorobenzoic acid
CID 118506723

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[3-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]propyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxypyrimidin-2-yl]-2-fluorobenzoate?
The IUPAC name of 4-[4-[2-[3-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]propyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxypyrimidin-2-yl]-2-fluorobenzoate (CID 151892532) is 4-[4-[2-[3-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]propyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxypyrimidin-2-yl]-2-fluorobenzoate.
What is the SMILES notation for 4-[4-[2-[3-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]propyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxypyrimidin-2-yl]-2-fluorobenzoate?
The canonical SMILES for 4-[4-[2-[3-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]propyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxypyrimidin-2-yl]-2-fluorobenzoate is COc1cnc(-c2ccc(C(=O)[O-])c(F)c2)nc1C1=C(CCCN2C(=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-[4-[2-[3-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]propyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxypyrimidin-2-yl]-2-fluorobenzoate?
The InChIKey is SRANDYYPAIGPSW-YRVHBCJASA-M. The full InChI is InChI=1S/C35H34F7N3O5/c1-18-29(21-12-22(34(37,38)39)15-23(13-21)35(40,41)42)50-32(48)45(18)11-5-6-20-16-33(2,3)10-9-24(20)28-27(49-4)17-43-30(44-28)19-7-8-25(31(46)47)26(36)14-19/h7-8,12-15,17-18,29H,5-6,9-11,16H2,1-4H3,(H,46,47)/p-1/t18-,29-/m0/s1.
What are the key properties of 4-[4-[2-[3-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]propyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxypyrimidin-2-yl]-2-fluorobenzoate?
4-[4-[2-[3-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]propyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxypyrimidin-2-yl]-2-fluorobenzoate has a molecular weight of 708.65 g/mol, XLogP of 8.02, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[3-[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]propyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxypyrimidin-2-yl]-2-fluorobenzoate is sourced from PubChem (CID 151892532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).