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-methoxy-2-pyridinyl]-3-methylbenzoate

C36H39F3N2O5 — CID 118506772

IUPACmethyl 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-methoxy-2-pyridinyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cc(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c(OC)cn2)c(C)c1
InChIInChI=1S/C36H39F3N2O5/c1-20-12-24(15-26(13-20)36(37,38)39)32-22(3)41(34(43)46-32)19-25-17-35(4,5)11-10-28(25)29-16-30(40-18-31(29)44-6)27-9-8-23(14-21(27)2)33(42)45-7/h8-9,12-16,18,22,32H,10-11,17,19H2,1-7H3/t22-,32-/m0/s1
InChIKeyDGXFHEFLOZNWAQ-ICACTRECSA-N
MW636.71 g/mol
LogP8.73
Rot. Bonds7

About 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-methoxy-2-pyridinyl]-3-methylbenzoate

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-methoxy-2-pyridinyl]-3-methylbenzoate (PubChem CID 118506772) has the molecular formula C36H39F3N2O5 and a molecular weight of 636.71 g/mol. Its IUPAC name is 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-methoxy-2-pyridinyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 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-methoxy-2-pyridinyl]-3-methylbenzoate
PubChem CID118506772
Molecular FormulaC36H39F3N2O5
Molecular Weight636.71 g/mol
Exact Mass636.28
IUPAC Namemethyl 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-methoxy-2-pyridinyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cc(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c(OC)cn2)c(C)c1
InChIInChI=1S/C36H39F3N2O5/c1-20-12-24(15-26(13-20)36(37,38)39)32-22(3)41(34(43)46-32)19-25-17-35(4,5)11-10-28(25)29-16-30(40-18-31(29)44-6)27-9-8-23(14-21(27)2)33(42)45-7/h8-9,12-16,18,22,32H,10-11,17,19H2,1-7H3/t22-,32-/m0/s1
InChIKeyDGXFHEFLOZNWAQ-ICACTRECSA-N
XLogP8.73
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.71
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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-methoxy-2-pyridinyl]-3-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

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-[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-[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
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
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-[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-[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
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-methylbenzoic acid
CID 118506690
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
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]-4-methoxyphenyl]-3-nitrobenzoate
CID 118506705
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 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

Frequently Asked Questions

What is the IUPAC name of 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-methoxy-2-pyridinyl]-3-methylbenzoate?
The IUPAC name of 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-methoxy-2-pyridinyl]-3-methylbenzoate (CID 118506772) is 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-methoxy-2-pyridinyl]-3-methylbenzoate.
What is the SMILES notation for 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-methoxy-2-pyridinyl]-3-methylbenzoate?
The canonical SMILES for 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-methoxy-2-pyridinyl]-3-methylbenzoate is COC(=O)c1ccc(-c2cc(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c(OC)cn2)c(C)c1.
What is the InChIKey of 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-methoxy-2-pyridinyl]-3-methylbenzoate?
The InChIKey is DGXFHEFLOZNWAQ-ICACTRECSA-N. The full InChI is InChI=1S/C36H39F3N2O5/c1-20-12-24(15-26(13-20)36(37,38)39)32-22(3)41(34(43)46-32)19-25-17-35(4,5)11-10-28(25)29-16-30(40-18-31(29)44-6)27-9-8-23(14-21(27)2)33(42)45-7/h8-9,12-16,18,22,32H,10-11,17,19H2,1-7H3/t22-,32-/m0/s1.
What are the key properties of 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-methoxy-2-pyridinyl]-3-methylbenzoate?
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-methoxy-2-pyridinyl]-3-methylbenzoate has a molecular weight of 636.71 g/mol, XLogP of 8.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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-methoxy-2-pyridinyl]-3-methylbenzoate is sourced from PubChem (CID 118506772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).