N-(2-aminophenyl)-4-[[4-[[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

C36H40F3N5O4 — CID 175752368

About N-(2-aminophenyl)-4-[[4-[[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid

N-(2-aminophenyl)-4-[[4-[[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 175752368) has the molecular formula C36H40F3N5O4 and a molecular weight of 663.74 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[4-[[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[4-[[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175752368
• Molecular Formula: C36H40F3N5O4
• Molecular Weight: 663.74 g/mol
• Exact Mass: 663.30
• IUPAC Name: N-(2-aminophenyl)-4-[[4-[[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1noc(C)c1-c1ccc(C2CC2NCC2CCN(Cc3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H39N5O2.C2HF3O2/c1-22-33(23(2)41-38-22)27-13-11-26(12-14-27)29-19-32(29)36-20-24-15-17-39(18-16-24)21-25-7-9-28(10-8-25)34(40)37-31-6-4-3-5-30(31)35;3-2(4,5)1(6)7/h3-14,24,29,32,36H,15-21,35H2,1-2H3,(H,37,40);(H,6,7)
• InChIKey: DXHOYMLPGCDILJ-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 133.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.74
LogP ≤ 5	6.78
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-[[4-[[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(2-aminophenyl)-4-[[4-[[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid (CID 175752368) is N-(2-aminophenyl)-4-[[4-[[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-(2-aminophenyl)-4-[[4-[[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is Cc1noc(C)c1-c1ccc(C2CC2NCC2CCN(Cc3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is DXHOYMLPGCDILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5O2.C2HF3O2/c1-22-33(23(2)41-38-22)27-13-11-26(12-14-27)29-19-32(29)36-20-24-15-17-39(18-16-24)21-25-7-9-28(10-8-25)34(40)37-31-6-4-3-5-30(31)35;3-2(4,5)1(6)7/h3-14,24,29,32,36H,15-21,35H2,1-2H3,(H,37,40);(H,6,7).

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

N-(2-aminophenyl)-4-[[4-[[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 663.74 g/mol, XLogP of 6.78, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[4-[[[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175752368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).