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

C24H23ClF4N2 — CID 58920848

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

N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-methylpropan-1-amine (PubChem CID 58920848) has the molecular formula C24H23ClF4N2 and a molecular weight of 450.91 g/mol. Its IUPAC name is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-methylpropan-1-amine.

Molecular Properties

• Compound Name: N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-methylpropan-1-amine
• PubChem CID: 58920848
• Molecular Formula: C24H23ClF4N2
• Molecular Weight: 450.91 g/mol
• Exact Mass: 450.15
• IUPAC Name: N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-methylpropan-1-amine
• SMILES: CC(C)CNC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
• InChI: InChI=1S/C24H23ClF4N2/c1-16(2)14-31-23(13-17-6-4-3-5-7-17,22-9-8-20(25)15-30-22)18-10-19(24(27,28)29)12-21(26)11-18/h3-12,15-16,31H,13-14H2,1-2H3
• InChIKey: ZGSMVNUWUOJVET-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.91
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-methylpropan-1-amine (CID 58920848) is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-methylpropan-1-amine.

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

The canonical SMILES for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-methylpropan-1-amine is CC(C)CNC(Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.

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

The InChIKey is ZGSMVNUWUOJVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF4N2/c1-16(2)14-31-23(13-17-6-4-3-5-7-17,22-9-8-20(25)15-30-22)18-10-19(24(27,28)29)12-21(26)11-18/h3-12,15-16,31H,13-14H2,1-2H3.

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

N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-methylpropan-1-amine has a molecular weight of 450.91 g/mol, XLogP of 6.62, 7 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]-2-methylpropan-1-amine is sourced from PubChem (CID 58920848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).