N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide

C24H17F6N3O2 — CID 88558688

About N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide

N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 88558688) has the molecular formula C24H17F6N3O2 and a molecular weight of 493.41 g/mol. Its IUPAC name is N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 88558688
• Molecular Formula: C24H17F6N3O2
• Molecular Weight: 493.41 g/mol
• Exact Mass: 493.12
• IUPAC Name: N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1NC(=O)/C=C/c1cccnc1
• InChI: InChI=1S/C24H17F6N3O2/c1-14-4-6-19(12-20(14)33-21(34)7-5-15-3-2-8-31-13-15)32-22(35)16-9-17(23(25,26)27)11-18(10-16)24(28,29)30/h2-13H,1H3,(H,32,35)(H,33,34)/b7-5+
• InChIKey: ZSNRHPIYVXXLBO-FNORWQNLSA-N
• XLogP: 6.33
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.41
LogP ≤ 5	6.33
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-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide (CID 88558688) is N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1NC(=O)/C=C/c1cccnc1.

What is the InChIKey of N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is ZSNRHPIYVXXLBO-FNORWQNLSA-N. The full InChI is InChI=1S/C24H17F6N3O2/c1-14-4-6-19(12-20(14)33-21(34)7-5-15-3-2-8-31-13-15)32-22(35)16-9-17(23(25,26)27)11-18(10-16)24(28,29)30/h2-13H,1H3,(H,32,35)(H,33,34)/b7-5+.

What are the key properties of N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide?

N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 493.41 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]phenyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 88558688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).