N-(2-amino-5-fluorophenyl)-4-[3-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid

C33H37F5N4O3 — CID 175752358

About N-(2-amino-5-fluorophenyl)-4-[3-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid

N-(2-amino-5-fluorophenyl)-4-[3-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 175752358) has the molecular formula C33H37F5N4O3 and a molecular weight of 632.67 g/mol. Its IUPAC name is N-(2-amino-5-fluorophenyl)-4-[3-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-amino-5-fluorophenyl)-4-[3-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175752358
• Molecular Formula: C33H37F5N4O3
• Molecular Weight: 632.67 g/mol
• Exact Mass: 632.28
• IUPAC Name: N-(2-amino-5-fluorophenyl)-4-[3-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: Nc1ccc(F)cc1NC(=O)c1ccc(CCCN2CCC(CNC3CC3c3ccc(F)cc3)CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H36F2N4O.C2HF3O2/c32-25-9-7-23(8-10-25)27-19-29(27)35-20-22-13-16-37(17-14-22)15-1-2-21-3-5-24(6-4-21)31(38)36-30-18-26(33)11-12-28(30)34;3-2(4,5)1(6)7/h3-12,18,22,27,29,35H,1-2,13-17,19-20,34H2,(H,36,38);(H,6,7)
• InChIKey: NKYRPUJZGCRMQK-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 107.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.67
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-fluorophenyl)-4-[3-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2-amino-5-fluorophenyl)-4-[3-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid (CID 175752358) is N-(2-amino-5-fluorophenyl)-4-[3-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(2-amino-5-fluorophenyl)-4-[3-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(2-amino-5-fluorophenyl)-4-[3-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid is Nc1ccc(F)cc1NC(=O)c1ccc(CCCN2CCC(CNC3CC3c3ccc(F)cc3)CC2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(2-amino-5-fluorophenyl)-4-[3-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is NKYRPUJZGCRMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N4O.C2HF3O2/c32-25-9-7-23(8-10-25)27-19-29(27)35-20-22-13-16-37(17-14-22)15-1-2-21-3-5-24(6-4-21)31(38)36-30-18-26(33)11-12-28(30)34;3-2(4,5)1(6)7/h3-12,18,22,27,29,35H,1-2,13-17,19-20,34H2,(H,36,38);(H,6,7).

What are the key properties of N-(2-amino-5-fluorophenyl)-4-[3-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid?

N-(2-amino-5-fluorophenyl)-4-[3-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 632.67 g/mol, XLogP of 6.22, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-fluorophenyl)-4-[3-[4-[[[2-(4-fluorophenyl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175752358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).