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

C36H36F6N2O5 — CID 77106302

IUPACmethyl 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
SMILESCOC(=O)c1ncc(-c2ccc(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)c2)cc1C
InChIInChI=1S/C36H36F6N2O5/c1-19-11-23(17-43-30(19)32(45)48-6)21-7-8-29(47-5)28(14-21)27-9-10-34(3,4)16-24(27)18-44-20(2)31(49-33(44)46)22-12-25(35(37,38)39)15-26(13-22)36(40,41)42/h7-8,11-15,17,20,31H,9-10,16,18H2,1-6H3/t20-,31-/m0/s1
InChIKeyXVONXVMLKXWRKQ-GEFUHLBYSA-N
MW690.68 g/mol
LogP9.44
Rot. Bonds7

About 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

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 (PubChem CID 77106302) has the molecular formula C36H36F6N2O5 and a molecular weight of 690.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID77106302
Molecular FormulaC36H36F6N2O5
Molecular Weight690.68 g/mol
Exact Mass690.25
IUPAC Namemethyl 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
SMILESCOC(=O)c1ncc(-c2ccc(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)c2)cc1C
InChIInChI=1S/C36H36F6N2O5/c1-19-11-23(17-43-30(19)32(45)48-6)21-7-8-29(47-5)28(14-21)27-9-10-34(3,4)16-24(27)18-44-20(2)31(49-33(44)46)22-12-25(35(37,38)39)15-26(13-22)36(40,41)42/h7-8,11-15,17,20,31H,9-10,16,18H2,1-6H3/t20-,31-/m0/s1
InChIKeyXVONXVMLKXWRKQ-GEFUHLBYSA-N
XLogP9.44
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.68
LogP ≤ 59.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ncc(-c2ccc(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)c2)cc1C.
What is the InChIKey of 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?
The InChIKey is XVONXVMLKXWRKQ-GEFUHLBYSA-N. The full InChI is InChI=1S/C36H36F6N2O5/c1-19-11-23(17-43-30(19)32(45)48-6)21-7-8-29(47-5)28(14-21)27-9-10-34(3,4)16-24(27)18-44-20(2)31(49-33(44)46)22-12-25(35(37,38)39)15-26(13-22)36(40,41)42/h7-8,11-15,17,20,31H,9-10,16,18H2,1-6H3/t20-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 690.68 g/mol, XLogP of 9.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 77106302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).