N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-3-[4-(morpholine-4-carbonyl)phenyl]benzamide

C32H27F3N6O3 — CID 173497180

About N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-3-[4-(morpholine-4-carbonyl)phenyl]benzamide

N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-3-[4-(morpholine-4-carbonyl)phenyl]benzamide (PubChem CID 173497180) has the molecular formula C32H27F3N6O3 and a molecular weight of 600.60 g/mol. Its IUPAC name is N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-3-[4-(morpholine-4-carbonyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-3-[4-(morpholine-4-carbonyl)phenyl]benzamide
• PubChem CID: 173497180
• Molecular Formula: C32H27F3N6O3
• Molecular Weight: 600.60 g/mol
• Exact Mass: 600.21
• IUPAC Name: N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-3-[4-(morpholine-4-carbonyl)phenyl]benzamide
• SMILES: NC(=C/C(=N\c1ccc(NC(=O)c2cccc(-c3ccc(C(=O)N4CCOCC4)cc3)c2)nc1)C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C32H27F3N6O3/c33-32(34,35)28(18-27(36)25-5-2-12-37-19-25)39-26-10-11-29(38-20-26)40-30(42)24-4-1-3-23(17-24)21-6-8-22(9-7-21)31(43)41-13-15-44-16-14-41/h1-12,17-20H,13-16,36H2,(H,38,40,42)/b27-18?,39-28+
• InChIKey: IKFMVJGCCFWMFM-VOWGTPERSA-N
• XLogP: 5.50
• TPSA: 122.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.60
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-3-[4-(morpholine-4-carbonyl)phenyl]benzamide?

The IUPAC name of N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-3-[4-(morpholine-4-carbonyl)phenyl]benzamide (CID 173497180) is N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-3-[4-(morpholine-4-carbonyl)phenyl]benzamide.

What is the SMILES notation for N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-3-[4-(morpholine-4-carbonyl)phenyl]benzamide?

The canonical SMILES for N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-3-[4-(morpholine-4-carbonyl)phenyl]benzamide is NC(=C/C(=N\c1ccc(NC(=O)c2cccc(-c3ccc(C(=O)N4CCOCC4)cc3)c2)nc1)C(F)(F)F)c1cccnc1.

What is the InChIKey of N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-3-[4-(morpholine-4-carbonyl)phenyl]benzamide?

The InChIKey is IKFMVJGCCFWMFM-VOWGTPERSA-N. The full InChI is InChI=1S/C32H27F3N6O3/c33-32(34,35)28(18-27(36)25-5-2-12-37-19-25)39-26-10-11-29(38-20-26)40-30(42)24-4-1-3-23(17-24)21-6-8-22(9-7-21)31(43)41-13-15-44-16-14-41/h1-12,17-20H,13-16,36H2,(H,38,40,42)/b27-18?,39-28+.

What are the key properties of N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-3-[4-(morpholine-4-carbonyl)phenyl]benzamide?

N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-3-[4-(morpholine-4-carbonyl)phenyl]benzamide has a molecular weight of 600.60 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]-2-pyridinyl]-3-[4-(morpholine-4-carbonyl)phenyl]benzamide is sourced from PubChem (CID 173497180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).