methyl 4-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate

C37H36F7NO5 — CID 77105305

IUPACmethyl 4-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cc(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)c(OC)cc2F)c(C)c1
InChIInChI=1S/C37H36F7NO5/c1-19-11-21(33(46)49-6)7-8-26(19)28-15-29(31(48-5)16-30(28)38)27-9-10-35(3,4)17-23(27)18-45-20(2)32(50-34(45)47)22-12-24(36(39,40)41)14-25(13-22)37(42,43)44/h7-8,11-16,20,32H,9-10,17-18H2,1-6H3/t20-,32-/m0/s1
InChIKeyKTFHEQRCWRZGEW-WEZXKFLESA-N
MW707.68 g/mol
LogP10.18
Rot. Bonds7

About methyl 4-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate

methyl 4-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate (PubChem CID 77105305) has the molecular formula C37H36F7NO5 and a molecular weight of 707.68 g/mol. Its IUPAC name is methyl 4-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate
PubChem CID77105305
Molecular FormulaC37H36F7NO5
Molecular Weight707.68 g/mol
Exact Mass707.25
IUPAC Namemethyl 4-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cc(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)c(OC)cc2F)c(C)c1
InChIInChI=1S/C37H36F7NO5/c1-19-11-21(33(46)49-6)7-8-26(19)28-15-29(31(48-5)16-30(28)38)27-9-10-35(3,4)17-23(27)18-45-20(2)32(50-34(45)47)22-12-24(36(39,40)41)14-25(13-22)37(42,43)44/h7-8,11-16,20,32H,9-10,17-18H2,1-6H3/t20-,32-/m0/s1
InChIKeyKTFHEQRCWRZGEW-WEZXKFLESA-N
XLogP10.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.68
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate (CID 77105305) is methyl 4-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate is COC(=O)c1ccc(-c2cc(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)c(OC)cc2F)c(C)c1.
What is the InChIKey of methyl 4-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate?
The InChIKey is KTFHEQRCWRZGEW-WEZXKFLESA-N. The full InChI is InChI=1S/C37H36F7NO5/c1-19-11-21(33(46)49-6)7-8-26(19)28-15-29(31(48-5)16-30(28)38)27-9-10-35(3,4)17-23(27)18-45-20(2)32(50-34(45)47)22-12-24(36(39,40)41)14-25(13-22)37(42,43)44/h7-8,11-16,20,32H,9-10,17-18H2,1-6H3/t20-,32-/m0/s1.
What are the key properties of methyl 4-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate?
methyl 4-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate has a molecular weight of 707.68 g/mol, XLogP of 10.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[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]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate is sourced from PubChem (CID 77105305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).