N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide

C23H17ClF3N3O2 — CID 55902946

About N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide

N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide (PubChem CID 55902946) has the molecular formula C23H17ClF3N3O2 and a molecular weight of 459.86 g/mol. Its IUPAC name is N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide
• PubChem CID: 55902946
• Molecular Formula: C23H17ClF3N3O2
• Molecular Weight: 459.86 g/mol
• Exact Mass: 459.10
• IUPAC Name: N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide
• SMILES: O=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)NCc1cccc(NC(=O)c2ccncc2)c1
• InChI: InChI=1S/C23H17ClF3N3O2/c24-20-6-5-18(23(25,26)27)13-17(20)4-7-21(31)29-14-15-2-1-3-19(12-15)30-22(32)16-8-10-28-11-9-16/h1-13H,14H2,(H,29,31)(H,30,32)/b7-4+
• InChIKey: HANINTWUYDOTGT-QPJJXVBHSA-N
• XLogP: 5.34
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.86
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide?

The IUPAC name of N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide (CID 55902946) is N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide.

What is the SMILES notation for N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide?

The canonical SMILES for N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide is O=C(/C=C/c1cc(C(F)(F)F)ccc1Cl)NCc1cccc(NC(=O)c2ccncc2)c1.

What is the InChIKey of N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide?

The InChIKey is HANINTWUYDOTGT-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H17ClF3N3O2/c24-20-6-5-18(23(25,26)27)13-17(20)4-7-21(31)29-14-15-2-1-3-19(12-15)30-22(32)16-8-10-28-11-9-16/h1-13H,14H2,(H,29,31)(H,30,32)/b7-4+.

What are the key properties of N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide?

N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide has a molecular weight of 459.86 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide is sourced from PubChem (CID 55902946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).