1-(5-chloro-2-pyridinyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine

C26H23ClF4N4 — CID 58921243

About 1-(5-chloro-2-pyridinyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine

1-(5-chloro-2-pyridinyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (PubChem CID 58921243) has the molecular formula C26H23ClF4N4 and a molecular weight of 502.94 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.

Molecular Properties

• Compound Name: 1-(5-chloro-2-pyridinyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
• PubChem CID: 58921243
• Molecular Formula: C26H23ClF4N4
• Molecular Weight: 502.94 g/mol
• Exact Mass: 502.15
• IUPAC Name: 1-(5-chloro-2-pyridinyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
• SMILES: CCn1cc(CNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cn1
• InChI: InChI=1S/C26H23ClF4N4/c1-2-35-17-19(15-34-35)14-33-25(13-18-6-4-3-5-7-18,24-9-8-22(27)16-32-24)20-10-21(26(29,30)31)12-23(28)11-20/h3-12,15-17,33H,2,13-14H2,1H3
• InChIKey: MIEMHBAAVMQQOL-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 42.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.94
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?

The IUPAC name of 1-(5-chloro-2-pyridinyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (CID 58921243) is 1-(5-chloro-2-pyridinyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.

What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?

The canonical SMILES for 1-(5-chloro-2-pyridinyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is CCn1cc(CNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cn1.

What is the InChIKey of 1-(5-chloro-2-pyridinyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?

The InChIKey is MIEMHBAAVMQQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF4N4/c1-2-35-17-19(15-34-35)14-33-25(13-18-6-4-3-5-7-18,24-9-8-22(27)16-32-24)20-10-21(26(29,30)31)12-23(28)11-20/h3-12,15-17,33H,2,13-14H2,1H3.

What are the key properties of 1-(5-chloro-2-pyridinyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?

1-(5-chloro-2-pyridinyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine has a molecular weight of 502.94 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-pyridinyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is sourced from PubChem (CID 58921243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).