4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxamide

C29H32FN3O2 — CID 165138479

About 4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxamide

4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 165138479) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is 4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxamide
• PubChem CID: 165138479
• Molecular Formula: C29H32FN3O2
• Molecular Weight: 473.59 g/mol
• Exact Mass: 473.25
• IUPAC Name: 4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)c1ccc(C(NC(=O)C2CC(F)CN2C(=O)CCc2cccnc2)c2ccccc2)cc1
• InChI: InChI=1S/C29H32FN3O2/c1-20(2)22-11-13-24(14-12-22)28(23-8-4-3-5-9-23)32-29(35)26-17-25(30)19-33(26)27(34)15-10-21-7-6-16-31-18-21/h3-9,11-14,16,18,20,25-26,28H,10,15,17,19H2,1-2H3,(H,32,35)
• InChIKey: LWUDLJXUGGYNEX-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.59
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxamide?

The IUPAC name of 4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxamide (CID 165138479) is 4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxamide is CC(C)c1ccc(C(NC(=O)C2CC(F)CN2C(=O)CCc2cccnc2)c2ccccc2)cc1.

What is the InChIKey of 4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxamide?

The InChIKey is LWUDLJXUGGYNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O2/c1-20(2)22-11-13-24(14-12-22)28(23-8-4-3-5-9-23)32-29(35)26-17-25(30)19-33(26)27(34)15-10-21-7-6-16-31-18-21/h3-9,11-14,16,18,20,25-26,28H,10,15,17,19H2,1-2H3,(H,32,35).

What are the key properties of 4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxamide?

4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 473.59 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-N-[phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).