3-[3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide

C27H23F3N4O4 — CID 155125711

About 3-[3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 155125711) has the molecular formula C27H23F3N4O4 and a molecular weight of 524.50 g/mol. Its IUPAC name is 3-[3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 155125711
• Molecular Formula: C27H23F3N4O4
• Molecular Weight: 524.50 g/mol
• Exact Mass: 524.17
• IUPAC Name: 3-[3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
• SMILES: O=C(C=Cc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1ccc(C(=O)N2CCOCC2)cn1
• InChI: InChI=1S/C27H23F3N4O4/c28-27(29,30)21-5-2-6-22(16-21)32-25(36)19-4-1-3-18(15-19)7-10-24(35)33-23-9-8-20(17-31-23)26(37)34-11-13-38-14-12-34/h1-10,15-17H,11-14H2,(H,32,36)(H,31,33,35)
• InChIKey: PQHUDSGHOAQMEZ-UHFFFAOYSA-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 3-[3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 155125711) is 3-[3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(C=Cc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)Nc1ccc(C(=O)N2CCOCC2)cn1.

What is the InChIKey of 3-[3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

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

What are the key properties of 3-[3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

3-[3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]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 3-[3-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155125711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).