N-[5-(2-chloro-5-fluorophenyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C23H12ClF5N4O2 — CID 169177685

About N-[5-(2-chloro-5-fluorophenyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[5-(2-chloro-5-fluorophenyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 169177685) has the molecular formula C23H12ClF5N4O2 and a molecular weight of 506.82 g/mol. Its IUPAC name is N-[5-(2-chloro-5-fluorophenyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-(2-chloro-5-fluorophenyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 169177685
• Molecular Formula: C23H12ClF5N4O2
• Molecular Weight: 506.82 g/mol
• Exact Mass: 506.06
• IUPAC Name: N-[5-(2-chloro-5-fluorophenyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc2nccn2c2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H12ClF5N4O2/c24-15-2-1-12(25)8-14(15)19-18-16(9-17-30-3-4-33(17)20(18)22(35)32-19)31-21(34)10-5-11(23(27,28)29)7-13(26)6-10/h1-9,19H,(H,31,34)(H,32,35)
• InChIKey: FWRICQFSQOWXBG-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 75.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.82
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-5-fluorophenyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-(2-chloro-5-fluorophenyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 169177685) is N-[5-(2-chloro-5-fluorophenyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-(2-chloro-5-fluorophenyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-(2-chloro-5-fluorophenyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc2nccn2c2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[5-(2-chloro-5-fluorophenyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is FWRICQFSQOWXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClF5N4O2/c24-15-2-1-12(25)8-14(15)19-18-16(9-17-30-3-4-33(17)20(18)22(35)32-19)31-21(34)10-5-11(23(27,28)29)7-13(26)6-10/h1-9,19H,(H,31,34)(H,32,35).

What are the key properties of N-[5-(2-chloro-5-fluorophenyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[5-(2-chloro-5-fluorophenyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 506.82 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-chloro-5-fluorophenyl)-3-oxo-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 169177685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).