4-fluoro-1-[3-(1H-imidazol-5-yl)propanoyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C27H31FN4O2 — CID 165139018

About 4-fluoro-1-[3-(1H-imidazol-5-yl)propanoyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

4-fluoro-1-[3-(1H-imidazol-5-yl)propanoyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139018) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is 4-fluoro-1-[3-(1H-imidazol-5-yl)propanoyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-1-[3-(1H-imidazol-5-yl)propanoyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 165139018
• Molecular Formula: C27H31FN4O2
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.24
• IUPAC Name: 4-fluoro-1-[3-(1H-imidazol-5-yl)propanoyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)c1ccc(C(NC(=O)C2CC(F)CN2C(=O)CCc2cnc[nH]2)c2ccccc2)cc1
• InChI: InChI=1S/C27H31FN4O2/c1-18(2)19-8-10-21(11-9-19)26(20-6-4-3-5-7-20)31-27(34)24-14-22(28)16-32(24)25(33)13-12-23-15-29-17-30-23/h3-11,15,17-18,22,24,26H,12-14,16H2,1-2H3,(H,29,30)(H,31,34)
• InChIKey: IMZNZQNWLQDZDJ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[3-(1H-imidazol-5-yl)propanoyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 4-fluoro-1-[3-(1H-imidazol-5-yl)propanoyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165139018) is 4-fluoro-1-[3-(1H-imidazol-5-yl)propanoyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-fluoro-1-[3-(1H-imidazol-5-yl)propanoyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 4-fluoro-1-[3-(1H-imidazol-5-yl)propanoyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc(C(NC(=O)C2CC(F)CN2C(=O)CCc2cnc[nH]2)c2ccccc2)cc1.

What is the InChIKey of 4-fluoro-1-[3-(1H-imidazol-5-yl)propanoyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is IMZNZQNWLQDZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-18(2)19-8-10-21(11-9-19)26(20-6-4-3-5-7-20)31-27(34)24-14-22(28)16-32(24)25(33)13-12-23-15-29-17-30-23/h3-11,15,17-18,22,24,26H,12-14,16H2,1-2H3,(H,29,30)(H,31,34).

What are the key properties of 4-fluoro-1-[3-(1H-imidazol-5-yl)propanoyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?

4-fluoro-1-[3-(1H-imidazol-5-yl)propanoyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-1-[3-(1H-imidazol-5-yl)propanoyl]-N-[phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).