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
SMILESC[C@H]1[C@H](OC(=O)N1CC2=C(CCC(C2)(C)C)C3=C(C=C(C(=C3)C4=C(C=C(C=C4)C(=O)OC)C)F)OC)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
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
MW707.70 g/mol
LogP9.00
Rot. Bonds8

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 707.70 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 Weight707.70 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
SMILESC[C@H]1[C@H](OC(=O)N1CC2=C(CCC(C2)(C)C)C3=C(C=C(C(=C3)C4=C(C=C(C=C4)C(=O)OC)C)F)OC)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
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
XLogP9.00
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity1250

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.70
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 C[C@H]1[C@H](OC(=O)N1CC2=C(CCC(C2)(C)C)C3=C(C=C(C(=C3)C4=C(C=C(C=C4)C(=O)OC)C)F)OC)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F.
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 707.70 g/mol, XLogP of 9.00, 8 rotatable bonds, 0 hydrogen bond donors, and 12 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).