N-[10-(2-chloro-5-fluorophenyl)-5-(2,2-difluoroethyl)-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C25H14ClF7N4O2 — CID 170750020

About N-[10-(2-chloro-5-fluorophenyl)-5-(2,2-difluoroethyl)-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[10-(2-chloro-5-fluorophenyl)-5-(2,2-difluoroethyl)-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170750020) has the molecular formula C25H14ClF7N4O2 and a molecular weight of 570.85 g/mol. Its IUPAC name is N-[10-(2-chloro-5-fluorophenyl)-5-(2,2-difluoroethyl)-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[10-(2-chloro-5-fluorophenyl)-5-(2,2-difluoroethyl)-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 170750020
• Molecular Formula: C25H14ClF7N4O2
• Molecular Weight: 570.85 g/mol
• Exact Mass: 570.07
• IUPAC Name: N-[10-(2-chloro-5-fluorophenyl)-5-(2,2-difluoroethyl)-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cn2c(CC(F)F)cnc2c2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H14ClF7N4O2/c26-16-2-1-12(27)6-15(16)21-19-17(35-23(38)10-3-11(25(31,32)33)5-13(28)4-10)9-37-14(7-18(29)30)8-34-22(37)20(19)24(39)36-21/h1-6,8-9,18,21H,7H2,(H,35,38)(H,36,39)
• InChIKey: ZQSQXUGYJZHUPR-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 75.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.85
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[10-(2-chloro-5-fluorophenyl)-5-(2,2-difluoroethyl)-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[10-(2-chloro-5-fluorophenyl)-5-(2,2-difluoroethyl)-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170750020) is N-[10-(2-chloro-5-fluorophenyl)-5-(2,2-difluoroethyl)-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[10-(2-chloro-5-fluorophenyl)-5-(2,2-difluoroethyl)-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[10-(2-chloro-5-fluorophenyl)-5-(2,2-difluoroethyl)-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cn2c(CC(F)F)cnc2c2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[10-(2-chloro-5-fluorophenyl)-5-(2,2-difluoroethyl)-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is ZQSQXUGYJZHUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClF7N4O2/c26-16-2-1-12(27)6-15(16)21-19-17(35-23(38)10-3-11(25(31,32)33)5-13(28)4-10)9-37-14(7-18(29)30)8-34-22(37)20(19)24(39)36-21/h1-6,8-9,18,21H,7H2,(H,35,38)(H,36,39).

What are the key properties of N-[10-(2-chloro-5-fluorophenyl)-5-(2,2-difluoroethyl)-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[10-(2-chloro-5-fluorophenyl)-5-(2,2-difluoroethyl)-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 570.85 g/mol, XLogP of 6.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[10-(2-chloro-5-fluorophenyl)-5-(2,2-difluoroethyl)-12-oxo-3,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraen-8-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170750020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).