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

C33H43F3N6O3 — CID 175752273

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

N-(2-aminophenyl)-4-[3-[4-[[[2-(1-propan-2-ylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 175752273) has the molecular formula C33H43F3N6O3 and a molecular weight of 628.74 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[3-[4-[[[2-(1-propan-2-ylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[3-[4-[[[2-(1-propan-2-ylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175752273
• Molecular Formula: C33H43F3N6O3
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.33
• IUPAC Name: N-(2-aminophenyl)-4-[3-[4-[[[2-(1-propan-2-ylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)n1cc(C2CC2NCC2CCN(CCCc3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H42N6O.C2HF3O2/c1-22(2)37-21-26(20-34-37)27-18-30(27)33-19-24-13-16-36(17-14-24)15-5-6-23-9-11-25(12-10-23)31(38)35-29-8-4-3-7-28(29)32;3-2(4,5)1(6)7/h3-4,7-12,20-22,24,27,30,33H,5-6,13-19,32H2,1-2H3,(H,35,38);(H,6,7)
• InChIKey: RZWMECGTEBISDE-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 125.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.74
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-aminophenyl)-4-[3-[4-[[[2-(1-propan-2-ylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid (CID 175752273) is N-(2-aminophenyl)-4-[3-[4-[[[2-(1-propan-2-ylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-(2-aminophenyl)-4-[3-[4-[[[2-(1-propan-2-ylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid is CC(C)n1cc(C2CC2NCC2CCN(CCCc3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cn1.O=C(O)C(F)(F)F.

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

The InChIKey is RZWMECGTEBISDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O.C2HF3O2/c1-22(2)37-21-26(20-34-37)27-18-30(27)33-19-24-13-16-36(17-14-24)15-5-6-23-9-11-25(12-10-23)31(38)35-29-8-4-3-7-28(29)32;3-2(4,5)1(6)7/h3-4,7-12,20-22,24,27,30,33H,5-6,13-19,32H2,1-2H3,(H,35,38);(H,6,7).

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

N-(2-aminophenyl)-4-[3-[4-[[[2-(1-propan-2-ylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 628.74 g/mol, XLogP of 5.72, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[3-[4-[[[2-(1-propan-2-ylpyrazol-4-yl)cyclopropyl]amino]methyl]piperidin-1-yl]propyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175752273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).