N-(2-methylsulfanylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C33H29F3N4O3S — CID 46371115

About N-(2-methylsulfanylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide

N-(2-methylsulfanylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 46371115) has the molecular formula C33H29F3N4O3S and a molecular weight of 618.68 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(2-methylsulfanylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide
• PubChem CID: 46371115
• Molecular Formula: C33H29F3N4O3S
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.19
• IUPAC Name: N-(2-methylsulfanylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide
• SMILES: CSc1ccccc1NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2cccc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C33H29F3N4O3S/c1-44-29-10-3-2-8-25(29)37-32(43)22-12-13-28(26(16-22)38-31(42)21-6-4-7-24(15-21)33(34,35)36)39-17-20-14-23(19-39)27-9-5-11-30(41)40(27)18-20/h2-13,15-16,20,23H,14,17-19H2,1H3,(H,37,43)(H,38,42)
• InChIKey: GAAUJOXKCQKHCV-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 83.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide?

The IUPAC name of N-(2-methylsulfanylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 46371115) is N-(2-methylsulfanylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

What is the SMILES notation for N-(2-methylsulfanylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide?

The canonical SMILES for N-(2-methylsulfanylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide is CSc1ccccc1NC(=O)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NC(=O)c2cccc(C(F)(F)F)c2)c1.

What is the InChIKey of N-(2-methylsulfanylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide?

The InChIKey is GAAUJOXKCQKHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4O3S/c1-44-29-10-3-2-8-25(29)37-32(43)22-12-13-28(26(16-22)38-31(42)21-6-4-7-24(15-21)33(34,35)36)39-17-20-14-23(19-39)27-9-5-11-30(41)40(27)18-20/h2-13,15-16,20,23H,14,17-19H2,1H3,(H,37,43)(H,38,42).

What are the key properties of N-(2-methylsulfanylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide?

N-(2-methylsulfanylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 618.68 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylsulfanylphenyl)-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 46371115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).