N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine

C29H21ClF4N2 — CID 58920095

About N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine

N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine (PubChem CID 58920095) has the molecular formula C29H21ClF4N2 and a molecular weight of 508.95 g/mol. Its IUPAC name is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine.

Molecular Properties

• Compound Name: N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine
• PubChem CID: 58920095
• Molecular Formula: C29H21ClF4N2
• Molecular Weight: 508.95 g/mol
• Exact Mass: 508.13
• IUPAC Name: N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine
• SMILES: Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCC#Cc2ccccc2)c2ccc(Cl)cn2)c1
• InChI: InChI=1S/C29H21ClF4N2/c30-25-13-14-27(35-20-25)28(19-22-10-5-2-6-11-22,36-15-7-12-21-8-3-1-4-9-21)23-16-24(29(32,33)34)18-26(31)17-23/h1-6,8-11,13-14,16-18,20,36H,15,19H2
• InChIKey: VTXJUMSSLABTBG-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.95
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine?

The IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine (CID 58920095) is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine.

What is the SMILES notation for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine?

The canonical SMILES for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCC#Cc2ccccc2)c2ccc(Cl)cn2)c1.

What is the InChIKey of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine?

The InChIKey is VTXJUMSSLABTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF4N2/c30-25-13-14-27(35-20-25)28(19-22-10-5-2-6-11-22,36-15-7-12-21-8-3-1-4-9-21)23-16-24(29(32,33)34)18-26(31)17-23/h1-6,8-11,13-14,16-18,20,36H,15,19H2.

What are the key properties of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine?

N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine has a molecular weight of 508.95 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine is sourced from PubChem (CID 58920095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).