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

C29H25F3N2O3 — CID 92651857

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

N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide (PubChem CID 92651857) has the molecular formula C29H25F3N2O3 and a molecular weight of 506.52 g/mol. Its IUPAC name is N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide
• PubChem CID: 92651857
• Molecular Formula: C29H25F3N2O3
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.18
• IUPAC Name: N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide
• SMILES: CC1=C(C(=O)c2ccccc2)[C@@](NC(=O)CCc2ccccc2)(C(F)(F)F)C(=O)N1Cc1ccccc1
• InChI: InChI=1S/C29H25F3N2O3/c1-20-25(26(36)23-15-9-4-10-16-23)28(29(30,31)32,27(37)34(20)19-22-13-7-3-8-14-22)33-24(35)18-17-21-11-5-2-6-12-21/h2-16H,17-19H2,1H3,(H,33,35)/t28-/m0/s1
• InChIKey: ADHSEAIYCMRJHP-NDEPHWFRSA-N
• XLogP: 5.24
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide (CID 92651857) is N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide.

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

The canonical SMILES for N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide is CC1=C(C(=O)c2ccccc2)[C@@](NC(=O)CCc2ccccc2)(C(F)(F)F)C(=O)N1Cc1ccccc1.

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

The InChIKey is ADHSEAIYCMRJHP-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H25F3N2O3/c1-20-25(26(36)23-15-9-4-10-16-23)28(29(30,31)32,27(37)34(20)19-22-13-7-3-8-14-22)33-24(35)18-17-21-11-5-2-6-12-21/h2-16H,17-19H2,1H3,(H,33,35)/t28-/m0/s1.

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

N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide has a molecular weight of 506.52 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 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]-3-phenylpropanamide is sourced from PubChem (CID 92651857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).