N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C28H22ClF5N2O2 — CID 170750966

About N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170750966) has the molecular formula C28H22ClF5N2O2 and a molecular weight of 548.94 g/mol. Its IUPAC name is N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 170750966
• Molecular Formula: C28H22ClF5N2O2
• Molecular Weight: 548.94 g/mol
• Exact Mass: 548.13
• IUPAC Name: N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc2c(c3c1C(c1cc(F)ccc1Cl)NC3=O)CCCCCC2)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H22ClF5N2O2/c29-21-8-7-17(30)13-20(21)25-24-22(35-26(37)15-9-16(28(32,33)34)12-18(31)10-15)11-14-5-3-1-2-4-6-19(14)23(24)27(38)36-25/h7-13,25H,1-6H2,(H,35,37)(H,36,38)
• InChIKey: KMMUMSSVJOBJHH-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.94
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170750966) is N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc2c(c3c1C(c1cc(F)ccc1Cl)NC3=O)CCCCCC2)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is KMMUMSSVJOBJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF5N2O2/c29-21-8-7-17(30)13-20(21)25-24-22(35-26(37)15-9-16(28(32,33)34)12-18(31)10-15)11-14-5-3-1-2-4-6-19(14)23(24)27(38)36-25/h7-13,25H,1-6H2,(H,35,37)(H,36,38).

What are the key properties of N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 548.94 g/mol, XLogP of 7.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-chloro-5-fluorophenyl)-3-oxo-4-azatricyclo[7.6.0.02,6]pentadeca-1,6,8-trien-7-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170750966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).