4-chloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C24H27ClF3N3O3 — CID 67402074

About 4-chloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid

4-chloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 67402074) has the molecular formula C24H27ClF3N3O3 and a molecular weight of 497.95 g/mol. Its IUPAC name is 4-chloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-chloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67402074
• Molecular Formula: C24H27ClF3N3O3
• Molecular Weight: 497.95 g/mol
• Exact Mass: 497.17
• IUPAC Name: 4-chloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CC1CCCN1C1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H26ClN3O.C2HF3O2/c1-16-3-2-13-26(16)21-12-14-25(15-21)20-10-8-19(9-11-20)24-22(27)17-4-6-18(23)7-5-17;3-2(4,5)1(6)7/h4-11,16,21H,2-3,12-15H2,1H3,(H,24,27);(H,6,7)
• InChIKey: QOZBAYWXYDYJPH-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.95
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-chloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 67402074) is 4-chloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-chloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-chloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid is CC1CCCN1C1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-chloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is QOZBAYWXYDYJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O.C2HF3O2/c1-16-3-2-13-26(16)21-12-14-25(15-21)20-10-8-19(9-11-20)24-22(27)17-4-6-18(23)7-5-17;3-2(4,5)1(6)7/h4-11,16,21H,2-3,12-15H2,1H3,(H,24,27);(H,6,7).

What are the key properties of 4-chloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

4-chloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 497.95 g/mol, XLogP of 5.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67402074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).