N-[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]-2,2,2-trifluoro-N-methylacetamide

C31H31F9N2O4 — CID 89052361

About N-[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]-2,2,2-trifluoro-N-methylacetamide

N-[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]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 89052361) has the molecular formula C31H31F9N2O4 and a molecular weight of 666.58 g/mol. Its IUPAC name is N-[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]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

• Compound Name: N-[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]-2,2,2-trifluoro-N-methylacetamide
• PubChem CID: 89052361
• Molecular Formula: C31H31F9N2O4
• Molecular Weight: 666.58 g/mol
• Exact Mass: 666.21
• IUPAC Name: N-[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]-2,2,2-trifluoro-N-methylacetamide
• SMILES: COc1ccc(N(C)C(=O)C(F)(F)F)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
• InChI: InChI=1S/C31H31F9N2O4/c1-16-25(17-10-19(29(32,33)34)12-20(11-17)30(35,36)37)46-27(44)42(16)15-18-14-28(2,3)9-8-22(18)23-13-21(6-7-24(23)45-5)41(4)26(43)31(38,39)40/h6-7,10-13,16,25H,8-9,14-15H2,1-5H3/t16-,25-/m0/s1
• InChIKey: XBPZDIDGQZGTQO-LMKMVOKYSA-N
• XLogP: 8.80
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.58
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[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]-2,2,2-trifluoro-N-methylacetamide?

The IUPAC name of N-[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]-2,2,2-trifluoro-N-methylacetamide (CID 89052361) is N-[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]-2,2,2-trifluoro-N-methylacetamide.

What is the SMILES notation for N-[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]-2,2,2-trifluoro-N-methylacetamide?

The canonical SMILES for N-[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]-2,2,2-trifluoro-N-methylacetamide is COc1ccc(N(C)C(=O)C(F)(F)F)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1.

What is the InChIKey of N-[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]-2,2,2-trifluoro-N-methylacetamide?

The InChIKey is XBPZDIDGQZGTQO-LMKMVOKYSA-N. The full InChI is InChI=1S/C31H31F9N2O4/c1-16-25(17-10-19(29(32,33)34)12-20(11-17)30(35,36)37)46-27(44)42(16)15-18-14-28(2,3)9-8-22(18)23-13-21(6-7-24(23)45-5)41(4)26(43)31(38,39)40/h6-7,10-13,16,25H,8-9,14-15H2,1-5H3/t16-,25-/m0/s1.

What are the key properties of N-[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]-2,2,2-trifluoro-N-methylacetamide?

N-[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]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 666.58 g/mol, XLogP of 8.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 89052361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).