2-amino-N-[1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide

C34H39F3N4O2 — CID 67176381

About 2-amino-N-[1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide

2-amino-N-[1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide (PubChem CID 67176381) has the molecular formula C34H39F3N4O2 and a molecular weight of 592.71 g/mol. Its IUPAC name is 2-amino-N-[1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide.

Molecular Properties

• Compound Name: 2-amino-N-[1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
• PubChem CID: 67176381
• Molecular Formula: C34H39F3N4O2
• Molecular Weight: 592.71 g/mol
• Exact Mass: 592.30
• IUPAC Name: 2-amino-N-[1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide
• SMILES: CC(N)C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)N1C[C@@H](c2ccccc2)C[C@H]1CN1CCC(c2ccccc2)C1
• InChI: InChI=1S/C34H39F3N4O2/c1-23(38)32(42)39-31(18-24-12-14-29(15-13-24)34(35,36)37)33(43)41-21-28(26-10-6-3-7-11-26)19-30(41)22-40-17-16-27(20-40)25-8-4-2-5-9-25/h2-15,23,27-28,30-31H,16-22,38H2,1H3,(H,39,42)/t23?,27?,28-,30-,31?/m0/s1
• InChIKey: BHTFWYJCLPZUSO-JBYLJAHQSA-N
• XLogP: 4.95
• TPSA: 78.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide?

The IUPAC name of 2-amino-N-[1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide (CID 67176381) is 2-amino-N-[1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide.

What is the SMILES notation for 2-amino-N-[1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide?

The canonical SMILES for 2-amino-N-[1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide is CC(N)C(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(=O)N1C[C@@H](c2ccccc2)C[C@H]1CN1CCC(c2ccccc2)C1.

What is the InChIKey of 2-amino-N-[1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide?

The InChIKey is BHTFWYJCLPZUSO-JBYLJAHQSA-N. The full InChI is InChI=1S/C34H39F3N4O2/c1-23(38)32(42)39-31(18-24-12-14-29(15-13-24)34(35,36)37)33(43)41-21-28(26-10-6-3-7-11-26)19-30(41)22-40-17-16-27(20-40)25-8-4-2-5-9-25/h2-15,23,27-28,30-31H,16-22,38H2,1H3,(H,39,42)/t23?,27?,28-,30-,31?/m0/s1.

What are the key properties of 2-amino-N-[1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide?

2-amino-N-[1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide has a molecular weight of 592.71 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[1-oxo-1-[(2S,4R)-4-phenyl-2-[(3-phenylpyrrolidin-1-yl)methyl]pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]propanamide is sourced from PubChem (CID 67176381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).