N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide

C23H26F3N3O — CID 59401884

About N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 59401884) has the molecular formula C23H26F3N3O and a molecular weight of 417.48 g/mol. Its IUPAC name is N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 59401884
• Molecular Formula: C23H26F3N3O
• Molecular Weight: 417.48 g/mol
• Exact Mass: 417.20
• IUPAC Name: N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CC1CCCN1C1CCN(c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)C1
• InChI: InChI=1S/C23H26F3N3O/c1-16-4-3-12-29(16)21-11-13-28(15-21)20-9-7-19(8-10-20)27-22(30)17-5-2-6-18(14-17)23(24,25)26/h2,5-10,14,16,21H,3-4,11-13,15H2,1H3,(H,27,30)
• InChIKey: YEPTYSUDMFKCPO-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.48
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 59401884) is N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide is CC1CCCN1C1CCN(c2ccc(NC(=O)c3cccc(C(F)(F)F)c3)cc2)C1.

What is the InChIKey of N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is YEPTYSUDMFKCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O/c1-16-4-3-12-29(16)21-11-13-28(15-21)20-9-7-19(8-10-20)27-22(30)17-5-2-6-18(14-17)23(24,25)26/h2,5-10,14,16,21H,3-4,11-13,15H2,1H3,(H,27,30).

What are the key properties of N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide?

N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 417.48 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 59401884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).