(4S,5R)-4-methyl-3-[[5-methyl-2-(3-piperidin-1-ylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C31H33F3N2O2 — CID 58355944

About (4S,5R)-4-methyl-3-[[5-methyl-2-(3-piperidin-1-ylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S,5R)-4-methyl-3-[[5-methyl-2-(3-piperidin-1-ylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 58355944) has the molecular formula C31H33F3N2O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is (4S,5R)-4-methyl-3-[[5-methyl-2-(3-piperidin-1-ylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-4-methyl-3-[[5-methyl-2-(3-piperidin-1-ylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 58355944
• Molecular Formula: C31H33F3N2O2
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.25
• IUPAC Name: (4S,5R)-4-methyl-3-[[5-methyl-2-(3-piperidin-1-ylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• SMILES: Cc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3cccc(N4CCCCC4)c3)[C@H]2C)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H33F3N2O2/c1-20-10-11-28(23-8-7-9-27(18-23)35-12-5-4-6-13-35)25(14-20)19-36-22(3)29(38-30(36)37)24-15-21(2)16-26(17-24)31(32,33)34/h7-11,14-18,22,29H,4-6,12-13,19H2,1-3H3/t22-,29-/m0/s1
• InChIKey: CHHAFTZEPNRWSZ-ZTOMLWHTSA-N
• XLogP: 8.06
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-methyl-3-[[5-methyl-2-(3-piperidin-1-ylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-4-methyl-3-[[5-methyl-2-(3-piperidin-1-ylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 58355944) is (4S,5R)-4-methyl-3-[[5-methyl-2-(3-piperidin-1-ylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-4-methyl-3-[[5-methyl-2-(3-piperidin-1-ylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-4-methyl-3-[[5-methyl-2-(3-piperidin-1-ylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is Cc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3cccc(N4CCCCC4)c3)[C@H]2C)cc(C(F)(F)F)c1.

What is the InChIKey of (4S,5R)-4-methyl-3-[[5-methyl-2-(3-piperidin-1-ylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The InChIKey is CHHAFTZEPNRWSZ-ZTOMLWHTSA-N. The full InChI is InChI=1S/C31H33F3N2O2/c1-20-10-11-28(23-8-7-9-27(18-23)35-12-5-4-6-13-35)25(14-20)19-36-22(3)29(38-30(36)37)24-15-21(2)16-26(17-24)31(32,33)34/h7-11,14-18,22,29H,4-6,12-13,19H2,1-3H3/t22-,29-/m0/s1.

What are the key properties of (4S,5R)-4-methyl-3-[[5-methyl-2-(3-piperidin-1-ylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

(4S,5R)-4-methyl-3-[[5-methyl-2-(3-piperidin-1-ylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 522.61 g/mol, XLogP of 8.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-4-methyl-3-[[5-methyl-2-(3-piperidin-1-ylphenyl)phenyl]methyl]-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 58355944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).