7,8-bis(4-chlorophenyl)-12-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9,11-tetraen-3-one

C27H17Cl2F3N6O — CID 11410513

IUPAC7,8-bis(4-chlorophenyl)-12-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9,11-tetraen-3-one
SMILESCc1nnc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c3nn(Cc4ccc(C(F)(F)F)cc4)c(=O)n3n12
InChIInChI=1S/C27H17Cl2F3N6O/c1-15-33-34-24-22(17-4-10-20(28)11-5-17)23(18-6-12-21(29)13-7-18)25-35-36(26(39)38(25)37(15)24)14-16-2-8-19(9-3-16)27(30,31)32/h2-13H,14H2,1H3
InChIKeyCPZCAOKTQCZJGA-UHFFFAOYSA-N
MW569.37 g/mol
LogP6.56
Rot. Bonds4

About 7,8-bis(4-chlorophenyl)-12-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9,11-tetraen-3-one

7,8-bis(4-chlorophenyl)-12-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9,11-tetraen-3-one (PubChem CID 11410513) has the molecular formula C27H17Cl2F3N6O and a molecular weight of 569.37 g/mol. Its IUPAC name is 7,8-bis(4-chlorophenyl)-12-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9,11-tetraen-3-one.

Molecular Properties

Compound Name7,8-bis(4-chlorophenyl)-12-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9,11-tetraen-3-one
PubChem CID11410513
Molecular FormulaC27H17Cl2F3N6O
Molecular Weight569.37 g/mol
Exact Mass568.08
IUPAC Name7,8-bis(4-chlorophenyl)-12-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9,11-tetraen-3-one
SMILESCc1nnc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c3nn(Cc4ccc(C(F)(F)F)cc4)c(=O)n3n12
InChIInChI=1S/C27H17Cl2F3N6O/c1-15-33-34-24-22(17-4-10-20(28)11-5-17)23(18-6-12-21(29)13-7-18)25-35-36(26(39)38(25)37(15)24)14-16-2-8-19(9-3-16)27(30,31)32/h2-13H,14H2,1H3
InChIKeyCPZCAOKTQCZJGA-UHFFFAOYSA-N
XLogP6.56
TPSA69.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.37
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7,8-bis(4-chlorophenyl)-12-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9,11-tetraen-3-one with MolForge

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Related Compounds

7,8-bis(4-chlorophenyl)-6-hydrazinyl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59515515
7-(4-chlorophenyl)-8-(4-fluorophenyl)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716916
7-(4-chlorophenyl)-8-pyridin-4-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 11988751
4-[8-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzoic acid
CID 59716887
7-(4-chlorophenyl)-5-methyl-8-(1-oxidopyridin-1-ium-4-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione
CID 71197880
8-(4-chlorophenyl)-7-pyridin-3-yl-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716811
7-(4-chlorophenyl)-8-phenoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716849
7,8-bis(4-chlorophenyl)-5-methyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione
CID 11353280
(6R)-7,8-bis(4-chlorophenyl)-6-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-5,6-dihydro-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 59716588
7-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carbonitrile
CID 69197963
7-(4-chlorophenyl)-6-methoxy-8-pyridin-4-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 72792900
7-(4-chlorophenyl)-5-methyl-8-(1,3-thiazol-2-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione
CID 70842134

Frequently Asked Questions

What is the IUPAC name of 7,8-bis(4-chlorophenyl)-12-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9,11-tetraen-3-one?
The IUPAC name of 7,8-bis(4-chlorophenyl)-12-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9,11-tetraen-3-one (CID 11410513) is 7,8-bis(4-chlorophenyl)-12-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9,11-tetraen-3-one.
What is the SMILES notation for 7,8-bis(4-chlorophenyl)-12-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9,11-tetraen-3-one?
The canonical SMILES for 7,8-bis(4-chlorophenyl)-12-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9,11-tetraen-3-one is Cc1nnc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c3nn(Cc4ccc(C(F)(F)F)cc4)c(=O)n3n12.
What is the InChIKey of 7,8-bis(4-chlorophenyl)-12-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9,11-tetraen-3-one?
The InChIKey is CPZCAOKTQCZJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2F3N6O/c1-15-33-34-24-22(17-4-10-20(28)11-5-17)23(18-6-12-21(29)13-7-18)25-35-36(26(39)38(25)37(15)24)14-16-2-8-19(9-3-16)27(30,31)32/h2-13H,14H2,1H3.
What are the key properties of 7,8-bis(4-chlorophenyl)-12-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9,11-tetraen-3-one?
7,8-bis(4-chlorophenyl)-12-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9,11-tetraen-3-one has a molecular weight of 569.37 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(4-chlorophenyl)-12-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,2,4,5,10,11-hexazatricyclo[7.3.0.02,6]dodeca-5,7,9,11-tetraen-3-one is sourced from PubChem (CID 11410513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).