3-[3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide

C31H30F3N7O3 — CID 155125750

About 3-[3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide

3-[3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 155125750) has the molecular formula C31H30F3N7O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is 3-[3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 155125750
• Molecular Formula: C31H30F3N7O3
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.24
• IUPAC Name: 3-[3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-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(-c2cn(CCCN3CCOCC3)nn2)cn1
• InChI: InChI=1S/C31H30F3N7O3/c32-31(33,34)25-6-2-7-26(19-25)36-30(43)23-5-1-4-22(18-23)8-11-29(42)37-28-10-9-24(20-35-28)27-21-41(39-38-27)13-3-12-40-14-16-44-17-15-40/h1-2,4-11,18-21H,3,12-17H2,(H,36,43)(H,35,37,42)
• InChIKey: WUHOYLDXICGACS-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 155125750) is 3-[3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 3-[3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-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(-c2cn(CCCN3CCOCC3)nn2)cn1.

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

The InChIKey is WUHOYLDXICGACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O3/c32-31(33,34)25-6-2-7-26(19-25)36-30(43)23-5-1-4-22(18-23)8-11-29(42)37-28-10-9-24(20-35-28)27-21-41(39-38-27)13-3-12-40-14-16-44-17-15-40/h1-2,4-11,18-21H,3,12-17H2,(H,36,43)(H,35,37,42).

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

3-[3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 605.62 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[5-[1-(3-morpholin-4-ylpropyl)triazol-4-yl]-2-pyridinyl]amino]-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155125750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).