N-[3-[(E)-3-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide

C27H23F3N4O4 — CID 155125615

About N-[3-[(E)-3-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[(E)-3-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 155125615) has the molecular formula C27H23F3N4O4 and a molecular weight of 524.50 g/mol. Its IUPAC name is N-[3-[(E)-3-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[(E)-3-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 155125615
• Molecular Formula: C27H23F3N4O4
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.17
• IUPAC Name: N-[3-[(E)-3-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: O=C(/C=C/c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1)Nc1cncc(C(=O)N2CCOCC2)c1
• InChI: InChI=1S/C27H23F3N4O4/c28-27(29,30)21-5-2-4-19(14-21)25(36)33-22-6-1-3-18(13-22)7-8-24(35)32-23-15-20(16-31-17-23)26(37)34-9-11-38-12-10-34/h1-8,13-17H,9-12H2,(H,32,35)(H,33,36)/b8-7+
• InChIKey: JMJAMDZEMNLWKP-BQYQJAHWSA-N
• XLogP: 4.48
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.50
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[(E)-3-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide (CID 155125615) is N-[3-[(E)-3-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[(E)-3-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-[(E)-3-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide is O=C(/C=C/c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1)Nc1cncc(C(=O)N2CCOCC2)c1.

What is the InChIKey of N-[3-[(E)-3-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is JMJAMDZEMNLWKP-BQYQJAHWSA-N. The full InChI is InChI=1S/C27H23F3N4O4/c28-27(29,30)21-5-2-4-19(14-21)25(36)33-22-6-1-3-18(13-22)7-8-24(35)32-23-15-20(16-31-17-23)26(37)34-9-11-38-12-10-34/h1-8,13-17H,9-12H2,(H,32,35)(H,33,36)/b8-7+.

What are the key properties of N-[3-[(E)-3-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide?

N-[3-[(E)-3-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 524.50 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(E)-3-[[5-(morpholine-4-carbonyl)-3-pyridinyl]amino]-3-oxoprop-1-enyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155125615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).