9-(2-chloro-5-fluorophenyl)-7-[4-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one

C24H14ClF5N4O — CID 171577848

IUPAC9-(2-chloro-5-fluorophenyl)-7-[4-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(-c3nc4c(F)cc(C(F)(F)F)cc4[nH]3)ccc3c2N1CC3
InChIInChI=1S/C24H14ClF5N4O/c25-15-4-2-12(26)9-14(15)19-18-13(3-1-10-5-6-34(21(10)18)23(35)33-19)22-31-17-8-11(24(28,29)30)7-16(27)20(17)32-22/h1-4,7-9,19H,5-6H2,(H,31,32)(H,33,35)
InChIKeyANGGBWLJPZKICR-UHFFFAOYSA-N
MW504.85 g/mol
LogP6.36
Rot. Bonds2

About 9-(2-chloro-5-fluorophenyl)-7-[4-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one

9-(2-chloro-5-fluorophenyl)-7-[4-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one (PubChem CID 171577848) has the molecular formula C24H14ClF5N4O and a molecular weight of 504.85 g/mol. Its IUPAC name is 9-(2-chloro-5-fluorophenyl)-7-[4-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one.

Molecular Properties

Compound Name9-(2-chloro-5-fluorophenyl)-7-[4-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
PubChem CID171577848
Molecular FormulaC24H14ClF5N4O
Molecular Weight504.85 g/mol
Exact Mass504.08
IUPAC Name9-(2-chloro-5-fluorophenyl)-7-[4-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(-c3nc4c(F)cc(C(F)(F)F)cc4[nH]3)ccc3c2N1CC3
InChIInChI=1S/C24H14ClF5N4O/c25-15-4-2-12(26)9-14(15)19-18-13(3-1-10-5-6-34(21(10)18)23(35)33-19)22-31-17-8-11(24(28,29)30)7-16(27)20(17)32-22/h1-4,7-9,19H,5-6H2,(H,31,32)(H,33,35)
InChIKeyANGGBWLJPZKICR-UHFFFAOYSA-N
XLogP6.36
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.85
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chloro-5-fluorophenyl)-7-[4-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The IUPAC name of 9-(2-chloro-5-fluorophenyl)-7-[4-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one (CID 171577848) is 9-(2-chloro-5-fluorophenyl)-7-[4-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one.
What is the SMILES notation for 9-(2-chloro-5-fluorophenyl)-7-[4-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The canonical SMILES for 9-(2-chloro-5-fluorophenyl)-7-[4-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one is O=C1NC(c2cc(F)ccc2Cl)c2c(-c3nc4c(F)cc(C(F)(F)F)cc4[nH]3)ccc3c2N1CC3.
What is the InChIKey of 9-(2-chloro-5-fluorophenyl)-7-[4-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
The InChIKey is ANGGBWLJPZKICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF5N4O/c25-15-4-2-12(26)9-14(15)19-18-13(3-1-10-5-6-34(21(10)18)23(35)33-19)22-31-17-8-11(24(28,29)30)7-16(27)20(17)32-22/h1-4,7-9,19H,5-6H2,(H,31,32)(H,33,35).
What are the key properties of 9-(2-chloro-5-fluorophenyl)-7-[4-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one?
9-(2-chloro-5-fluorophenyl)-7-[4-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one has a molecular weight of 504.85 g/mol, XLogP of 6.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloro-5-fluorophenyl)-7-[4-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,10-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-11-one is sourced from PubChem (CID 171577848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).