3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-N-ethyl-4-methoxybenzamide

C29H30F6N2O4 — CID 121403962

About 3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-N-ethyl-4-methoxybenzamide

3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-N-ethyl-4-methoxybenzamide (PubChem CID 121403962) has the molecular formula C29H30F6N2O4 and a molecular weight of 584.56 g/mol. Its IUPAC name is 3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-N-ethyl-4-methoxybenzamide.

Molecular Properties

• Compound Name: 3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-N-ethyl-4-methoxybenzamide
• PubChem CID: 121403962
• Molecular Formula: C29H30F6N2O4
• Molecular Weight: 584.56 g/mol
• Exact Mass: 584.21
• IUPAC Name: 3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-N-ethyl-4-methoxybenzamide
• SMILES: CCNC(=O)c1ccc(OC)c(C2=C(CN3C(=O)OC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3C)CCCC2)c1
• InChI: InChI=1S/C29H30F6N2O4/c1-4-36-26(38)17-9-10-24(40-3)23(13-17)22-8-6-5-7-18(22)15-37-16(2)25(41-27(37)39)19-11-20(28(30,31)32)14-21(12-19)29(33,34)35/h9-14,16,25H,4-8,15H2,1-3H3,(H,36,38)
• InChIKey: BTECRRYKBCCZOP-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.56
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-N-ethyl-4-methoxybenzamide?

The IUPAC name of 3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-N-ethyl-4-methoxybenzamide (CID 121403962) is 3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-N-ethyl-4-methoxybenzamide.

What is the SMILES notation for 3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-N-ethyl-4-methoxybenzamide?

The canonical SMILES for 3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-N-ethyl-4-methoxybenzamide is CCNC(=O)c1ccc(OC)c(C2=C(CN3C(=O)OC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C3C)CCCC2)c1.

What is the InChIKey of 3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-N-ethyl-4-methoxybenzamide?

The InChIKey is BTECRRYKBCCZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N2O4/c1-4-36-26(38)17-9-10-24(40-3)23(13-17)22-8-6-5-7-18(22)15-37-16(2)25(41-27(37)39)19-11-20(28(30,31)32)14-21(12-19)29(33,34)35/h9-14,16,25H,4-8,15H2,1-3H3,(H,36,38).

What are the key properties of 3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-N-ethyl-4-methoxybenzamide?

3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-N-ethyl-4-methoxybenzamide has a molecular weight of 584.56 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-N-ethyl-4-methoxybenzamide is sourced from PubChem (CID 121403962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).