[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid)

C32H29F9N4O7 — CID 159822835

About [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid)

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid) (PubChem CID 159822835) has the molecular formula C32H29F9N4O7 and a molecular weight of 752.59 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 159822835
• Molecular Formula: C32H29F9N4O7
• Molecular Weight: 752.59 g/mol
• Exact Mass: 752.19
• IUPAC Name: [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid)
• SMILES: NCc1cccc(C2CCN(C(=O)c3cccc(C#Cc4ccc(N)nc4)c3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H26N4O.3C2HF3O2/c27-17-21-4-2-5-23(16-21)22-11-13-30(14-12-22)26(31)24-6-1-3-19(15-24)7-8-20-9-10-25(28)29-18-20;3*3-2(4,5)1(6)7/h1-6,9-10,15-16,18,22H,11-14,17,27H2,(H2,28,29);3*(H,6,7)
• InChIKey: NMLOSHMABAHNDR-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 197.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.59
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid) (CID 159822835) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid) is NCc1cccc(C2CCN(C(=O)c3cccc(C#Cc4ccc(N)nc4)c3)CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is NMLOSHMABAHNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O.3C2HF3O2/c27-17-21-4-2-5-23(16-21)22-11-13-30(14-12-22)26(31)24-6-1-3-19(15-24)7-8-20-9-10-25(28)29-18-20;3*3-2(4,5)1(6)7/h1-6,9-10,15-16,18,22H,11-14,17,27H2,(H2,28,29);3*(H,6,7).

What are the key properties of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid)?

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 752.59 g/mol, XLogP of 5.44, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159822835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).