[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-fluorophenyl)ethynyl]phenyl]methanone;2,2,2-trifluoroacetic acid

C29H26F4N2O3 — CID 10143021

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

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-fluorophenyl)ethynyl]phenyl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 10143021) has the molecular formula C29H26F4N2O3 and a molecular weight of 526.53 g/mol. Its IUPAC name is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-fluorophenyl)ethynyl]phenyl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-fluorophenyl)ethynyl]phenyl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 10143021
• Molecular Formula: C29H26F4N2O3
• Molecular Weight: 526.53 g/mol
• Exact Mass: 526.19
• IUPAC Name: [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-fluorophenyl)ethynyl]phenyl]methanone;2,2,2-trifluoroacetic acid
• SMILES: NCc1cccc(C2CCN(C(=O)c3cccc(C#Cc4ccccc4F)c3)CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H25FN2O.C2HF3O2/c28-26-10-2-1-7-23(26)12-11-20-5-3-9-25(17-20)27(31)30-15-13-22(14-16-30)24-8-4-6-21(18-24)19-29;3-2(4,5)1(6)7/h1-10,17-18,22H,13-16,19,29H2;(H,6,7)
• InChIKey: LADJJFSUUQXHGN-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 83.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.53
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(2-fluorophenyl)ethynyl]phenyl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-fluorophenyl)ethynyl]phenyl]methanone;2,2,2-trifluoroacetic acid (CID 10143021) is [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-fluorophenyl)ethynyl]phenyl]methanone;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-fluorophenyl)ethynyl]phenyl]methanone;2,2,2-trifluoroacetic acid is NCc1cccc(C2CCN(C(=O)c3cccc(C#Cc4ccccc4F)c3)CC2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is LADJJFSUUQXHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O.C2HF3O2/c28-26-10-2-1-7-23(26)12-11-20-5-3-9-25(17-20)27(31)30-15-13-22(14-16-30)24-8-4-6-21(18-24)19-29;3-2(4,5)1(6)7/h1-10,17-18,22H,13-16,19,29H2;(H,6,7).

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

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-fluorophenyl)ethynyl]phenyl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 526.53 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(2-fluorophenyl)ethynyl]phenyl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10143021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).