N-[7-(2-chloro-5-fluorophenyl)-5-oxo-3-propan-2-yl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C26H18ClF5N4O2 — CID 171918949

About N-[7-(2-chloro-5-fluorophenyl)-5-oxo-3-propan-2-yl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[7-(2-chloro-5-fluorophenyl)-5-oxo-3-propan-2-yl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 171918949) has the molecular formula C26H18ClF5N4O2 and a molecular weight of 548.90 g/mol. Its IUPAC name is N-[7-(2-chloro-5-fluorophenyl)-5-oxo-3-propan-2-yl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[7-(2-chloro-5-fluorophenyl)-5-oxo-3-propan-2-yl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 171918949
• Molecular Formula: C26H18ClF5N4O2
• Molecular Weight: 548.90 g/mol
• Exact Mass: 548.10
• IUPAC Name: N-[7-(2-chloro-5-fluorophenyl)-5-oxo-3-propan-2-yl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CC(C)n1nc2ccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c2c1C(=O)NC3c1cc(F)ccc1Cl
• InChI: InChI=1S/C26H18ClF5N4O2/c1-11(2)36-23-21-19(35-36)6-5-18(33-24(37)12-7-13(26(30,31)32)9-15(29)8-12)20(21)22(34-25(23)38)16-10-14(28)3-4-17(16)27/h3-11,22H,1-2H3,(H,33,37)(H,34,38)
• InChIKey: FFSBBMXOSCHRAO-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 76.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.90
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chloro-5-fluorophenyl)-5-oxo-3-propan-2-yl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[7-(2-chloro-5-fluorophenyl)-5-oxo-3-propan-2-yl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 171918949) is N-[7-(2-chloro-5-fluorophenyl)-5-oxo-3-propan-2-yl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[7-(2-chloro-5-fluorophenyl)-5-oxo-3-propan-2-yl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[7-(2-chloro-5-fluorophenyl)-5-oxo-3-propan-2-yl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide is CC(C)n1nc2ccc(NC(=O)c3cc(F)cc(C(F)(F)F)c3)c3c2c1C(=O)NC3c1cc(F)ccc1Cl.

What is the InChIKey of N-[7-(2-chloro-5-fluorophenyl)-5-oxo-3-propan-2-yl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is FFSBBMXOSCHRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF5N4O2/c1-11(2)36-23-21-19(35-36)6-5-18(33-24(37)12-7-13(26(30,31)32)9-15(29)8-12)20(21)22(34-25(23)38)16-10-14(28)3-4-17(16)27/h3-11,22H,1-2H3,(H,33,37)(H,34,38).

What are the key properties of N-[7-(2-chloro-5-fluorophenyl)-5-oxo-3-propan-2-yl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[7-(2-chloro-5-fluorophenyl)-5-oxo-3-propan-2-yl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 548.90 g/mol, XLogP of 6.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(2-chloro-5-fluorophenyl)-5-oxo-3-propan-2-yl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1,4(12),8,10-tetraen-9-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 171918949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).