N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone

C26H27F4N5O2 — CID 143496574

About N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone

N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone (PubChem CID 143496574) has the molecular formula C26H27F4N5O2 and a molecular weight of 517.53 g/mol. Its IUPAC name is N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone.

Molecular Properties

• Compound Name: N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone
• PubChem CID: 143496574
• Molecular Formula: C26H27F4N5O2
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.21
• IUPAC Name: N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone
• SMILES: CN1CCN(C(=O)c2ccc(N(C)c3ccncc3)cc2)CC1.O=CNc1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C18H22N4O.C8H5F4NO/c1-20-11-13-22(14-12-20)18(23)15-3-5-16(6-4-15)21(2)17-7-9-19-10-8-17;9-6-1-5(8(10,11)12)2-7(3-6)13-4-14/h3-10H,11-14H2,1-2H3;1-4H,(H,13,14)
• InChIKey: DZGQODOWBRCNSN-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone?

The IUPAC name of N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone (CID 143496574) is N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone.

What is the SMILES notation for N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone?

The canonical SMILES for N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone is CN1CCN(C(=O)c2ccc(N(C)c3ccncc3)cc2)CC1.O=CNc1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone?

The InChIKey is DZGQODOWBRCNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O.C8H5F4NO/c1-20-11-13-22(14-12-20)18(23)15-3-5-16(6-4-15)21(2)17-7-9-19-10-8-17;9-6-1-5(8(10,11)12)2-7(3-6)13-4-14/h3-10H,11-14H2,1-2H3;1-4H,(H,13,14).

What are the key properties of N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone?

N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone has a molecular weight of 517.53 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-5-(trifluoromethyl)phenyl]formamide;(4-methylpiperazin-1-yl)-[4-[methyl(pyridin-4-yl)amino]phenyl]methanone is sourced from PubChem (CID 143496574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).