5-benzyl-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

C26H25F3N4O — CID 46834050

IUPAC5-benzyl-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(cn(Cc3ccc(C(F)(F)F)cc3)c2Cc2ccccc2)N2CC(C)(C)N=C12
InChIInChI=1S/C26H25F3N4O/c1-25(2)16-33-21-15-32(14-18-9-11-19(12-10-18)26(27,28)29)20(13-17-7-5-4-6-8-17)22(21)23(34)31(3)24(33)30-25/h4-12,15H,13-14,16H2,1-3H3
InChIKeyFWNCXDNECKZMNA-UHFFFAOYSA-N
MW466.51 g/mol
LogP5.19
Rot. Bonds4

About 5-benzyl-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one

5-benzyl-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (PubChem CID 46834050) has the molecular formula C26H25F3N4O and a molecular weight of 466.51 g/mol. Its IUPAC name is 5-benzyl-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.

Molecular Properties

Compound Name5-benzyl-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
PubChem CID46834050
Molecular FormulaC26H25F3N4O
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name5-benzyl-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one
SMILESCN1C(=O)c2c(cn(Cc3ccc(C(F)(F)F)cc3)c2Cc2ccccc2)N2CC(C)(C)N=C12
InChIInChI=1S/C26H25F3N4O/c1-25(2)16-33-21-15-32(14-18-9-11-19(12-10-18)26(27,28)29)20(13-17-7-5-4-6-8-17)22(21)23(34)31(3)24(33)30-25/h4-12,15H,13-14,16H2,1-3H3
InChIKeyFWNCXDNECKZMNA-UHFFFAOYSA-N
XLogP5.19
TPSA40.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-benzyl-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The IUPAC name of 5-benzyl-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one (CID 46834050) is 5-benzyl-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one.
What is the SMILES notation for 5-benzyl-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The canonical SMILES for 5-benzyl-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is CN1C(=O)c2c(cn(Cc3ccc(C(F)(F)F)cc3)c2Cc2ccccc2)N2CC(C)(C)N=C12.
What is the InChIKey of 5-benzyl-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
The InChIKey is FWNCXDNECKZMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O/c1-25(2)16-33-21-15-32(14-18-9-11-19(12-10-18)26(27,28)29)20(13-17-7-5-4-6-8-17)22(21)23(34)31(3)24(33)30-25/h4-12,15H,13-14,16H2,1-3H3.
What are the key properties of 5-benzyl-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one?
5-benzyl-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one has a molecular weight of 466.51 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-8,11,11-trimethyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one is sourced from PubChem (CID 46834050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).