N-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C25H21F7N4O3 — CID 163199822

About N-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 163199822) has the molecular formula C25H21F7N4O3 and a molecular weight of 558.45 g/mol. Its IUPAC name is N-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• PubChem CID: 163199822
• Molecular Formula: C25H21F7N4O3
• Molecular Weight: 558.45 g/mol
• Exact Mass: 558.15
• IUPAC Name: N-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• SMILES: CN1CCN(c2ccc(-c3cc(OC(F)(F)F)ccc3F)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1
• InChI: InChI=1S/C25H21F7N4O3/c1-35-6-8-36(9-7-35)21-5-2-14(16-11-15(3-4-19(16)26)39-25(30,31)32)10-20(21)34-23(38)17-13-33-22(37)12-18(17)24(27,28)29/h2-5,10-13,17H,6-9H2,1H3,(H,34,38)
• InChIKey: WIHBHBNRIQGZMA-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.45
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 163199822) is N-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is CN1CCN(c2ccc(-c3cc(OC(F)(F)F)ccc3F)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1.

What is the InChIKey of N-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The InChIKey is WIHBHBNRIQGZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F7N4O3/c1-35-6-8-36(9-7-35)21-5-2-14(16-11-15(3-4-19(16)26)39-25(30,31)32)10-20(21)34-23(38)17-13-33-22(37)12-18(17)24(27,28)29/h2-5,10-13,17H,6-9H2,1H3,(H,34,38).

What are the key properties of N-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

N-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 558.45 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 163199822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).