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

C35H35F6N3O5 — CID 77106512

IUPACmethyl 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
SMILESCOC(=O)c1ccc(-c2ncc(OC)c(C3=C(CN4C(=O)O[C@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)n2)c(C)c1
InChIInChI=1S/C35H35F6N3O5/c1-18-11-20(31(45)48-6)7-8-25(18)30-42-16-27(47-5)28(43-30)26-9-10-33(3,4)15-22(26)17-44-19(2)29(49-32(44)46)21-12-23(34(36,37)38)14-24(13-21)35(39,40)41/h7-8,11-14,16,19,29H,9-10,15,17H2,1-6H3/t19-,29-/m0/s1
InChIKeyILMRPBPTCMXQGH-SLQAJWMNSA-N
MW691.67 g/mol
LogP8.83
Rot. Bonds7

About 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

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 (PubChem CID 77106512) has the molecular formula C35H35F6N3O5 and a molecular weight of 691.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID77106512
Molecular FormulaC35H35F6N3O5
Molecular Weight691.67 g/mol
Exact Mass691.25
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(-c2ncc(OC)c(C3=C(CN4C(=O)O[C@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)n2)c(C)c1
InChIInChI=1S/C35H35F6N3O5/c1-18-11-20(31(45)48-6)7-8-25(18)30-42-16-27(47-5)28(43-30)26-9-10-33(3,4)15-22(26)17-44-19(2)29(49-32(44)46)21-12-23(34(36,37)38)14-24(13-21)35(39,40)41/h7-8,11-14,16,19,29H,9-10,15,17H2,1-6H3/t19-,29-/m0/s1
InChIKeyILMRPBPTCMXQGH-SLQAJWMNSA-N
XLogP8.83
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.67
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(-c2ncc(OC)c(C3=C(CN4C(=O)O[C@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)n2)c(C)c1.
What is the InChIKey of 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?
The InChIKey is ILMRPBPTCMXQGH-SLQAJWMNSA-N. The full InChI is InChI=1S/C35H35F6N3O5/c1-18-11-20(31(45)48-6)7-8-25(18)30-42-16-27(47-5)28(43-30)26-9-10-33(3,4)15-22(26)17-44-19(2)29(49-32(44)46)21-12-23(34(36,37)38)14-24(13-21)35(39,40)41/h7-8,11-14,16,19,29H,9-10,15,17H2,1-6H3/t19-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 691.67 g/mol, XLogP of 8.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 77106512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).