(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

C29H33ClFN3O — CID 45185842

About (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 45185842) has the molecular formula C29H33ClFN3O and a molecular weight of 494.05 g/mol. Its IUPAC name is (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 45185842
• Molecular Formula: C29H33ClFN3O
• Molecular Weight: 494.05 g/mol
• Exact Mass: 493.23
• IUPAC Name: (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(C)c(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)c1
• InChI: InChI=1S/C29H33ClFN3O/c1-20-10-11-21(2)24(14-20)17-33-26-16-28(34(19-26)18-22-6-5-8-25(30)15-22)29(35)32-13-12-23-7-3-4-9-27(23)31/h3-11,14-15,26,28,33H,12-13,16-19H2,1-2H3,(H,32,35)/t26-,28-/m0/s1
• InChIKey: KZQYXJIDAAFMTK-XCZPVHLTSA-N
• XLogP: 5.19
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.05
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide (CID 45185842) is (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide is Cc1ccc(C)c(CN[C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)c1.

What is the InChIKey of (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?

The InChIKey is KZQYXJIDAAFMTK-XCZPVHLTSA-N. The full InChI is InChI=1S/C29H33ClFN3O/c1-20-10-11-21(2)24(14-20)17-33-26-16-28(34(19-26)18-22-6-5-8-25(30)15-22)29(35)32-13-12-23-7-3-4-9-27(23)31/h3-11,14-15,26,28,33H,12-13,16-19H2,1-2H3,(H,32,35)/t26-,28-/m0/s1.

What are the key properties of (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide?

(2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 494.05 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(3-chlorophenyl)methyl]-4-[(2,5-dimethylphenyl)methylamino]-N-[2-(2-fluorophenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45185842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).