N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide

C28H23F3N2O4 — CID 92651830

About N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide

N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide (PubChem CID 92651830) has the molecular formula C28H23F3N2O4 and a molecular weight of 508.50 g/mol. Its IUPAC name is N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
• PubChem CID: 92651830
• Molecular Formula: C28H23F3N2O4
• Molecular Weight: 508.50 g/mol
• Exact Mass: 508.16
• IUPAC Name: N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide
• SMILES: COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C(C)=C1C(=O)c1ccccc1
• InChI: InChI=1S/C28H23F3N2O4/c1-18-23(24(34)20-13-7-4-8-14-20)27(28(29,30)31,26(36)33(18)17-19-11-5-3-6-12-19)32-25(35)21-15-9-10-16-22(21)37-2/h3-16H,17H2,1-2H3,(H,32,35)/t27-/m0/s1
• InChIKey: LNFRSTDZOIOTCF-MHZLTWQESA-N
• XLogP: 4.93
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.50
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide?

The IUPAC name of N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide (CID 92651830) is N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide.

What is the SMILES notation for N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide?

The canonical SMILES for N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide is COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C(C)=C1C(=O)c1ccccc1.

What is the InChIKey of N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide?

The InChIKey is LNFRSTDZOIOTCF-MHZLTWQESA-N. The full InChI is InChI=1S/C28H23F3N2O4/c1-18-23(24(34)20-13-7-4-8-14-20)27(28(29,30)31,26(36)33(18)17-19-11-5-3-6-12-19)32-25(35)21-15-9-10-16-22(21)37-2/h3-16H,17H2,1-2H3,(H,32,35)/t27-/m0/s1.

What are the key properties of N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide?

N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide has a molecular weight of 508.50 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-2-methoxybenzamide is sourced from PubChem (CID 92651830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).