3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid

C24H26Cl2F3N3O3 — CID 67401170

About 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid

3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 67401170) has the molecular formula C24H26Cl2F3N3O3 and a molecular weight of 532.39 g/mol. Its IUPAC name is 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 67401170
• Molecular Formula: C24H26Cl2F3N3O3
• Molecular Weight: 532.39 g/mol
• Exact Mass: 531.13
• IUPAC Name: 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CC1CCCN1C1CCN(c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H25Cl2N3O.C2HF3O2/c1-15-3-2-9-27(15)21-8-10-26(14-21)20-6-4-19(5-7-20)25-22(28)16-11-17(23)13-18(24)12-16;3-2(4,5)1(6)7/h4-7,11-13,15,21H,2-3,8-10,14H2,1H3,(H,25,28);(H,6,7)
• InChIKey: CELVDKRAEUYCJW-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.39
LogP ≤ 5	5.94
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 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 67401170) is 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid is CC1CCCN1C1CCN(c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is CELVDKRAEUYCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O.C2HF3O2/c1-15-3-2-9-27(15)21-8-10-26(14-21)20-6-4-19(5-7-20)25-22(28)16-11-17(23)13-18(24)12-16;3-2(4,5)1(6)7/h4-7,11-13,15,21H,2-3,8-10,14H2,1H3,(H,25,28);(H,6,7).

What are the key properties of 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid?

3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 532.39 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67401170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).