3-[[8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-11-yl]methyl]benzonitrile

C25H22F3N5O — CID 139036051

IUPAC3-[[8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-11-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2=NCCN23)c1
InChIInChI=1S/C25H22F3N5O/c26-25(27,28)20-6-4-17(5-7-20)15-33-23(34)21-16-31(14-19-3-1-2-18(12-19)13-29)10-8-22(21)32-11-9-30-24(32)33/h1-7,12H,8-11,14-16H2
InChIKeyNVOUCUCJXNWNGM-UHFFFAOYSA-N
MW465.48 g/mol
LogP3.75
Rot. Bonds4

About 3-[[8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-11-yl]methyl]benzonitrile

3-[[8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-11-yl]methyl]benzonitrile (PubChem CID 139036051) has the molecular formula C25H22F3N5O and a molecular weight of 465.48 g/mol. Its IUPAC name is 3-[[8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-11-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-11-yl]methyl]benzonitrile
PubChem CID139036051
Molecular FormulaC25H22F3N5O
Molecular Weight465.48 g/mol
Exact Mass465.18
IUPAC Name3-[[8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-11-yl]methyl]benzonitrile
SMILESN#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2=NCCN23)c1
InChIInChI=1S/C25H22F3N5O/c26-25(27,28)20-6-4-17(5-7-20)15-33-23(34)21-16-31(14-19-3-1-2-18(12-19)13-29)10-8-22(21)32-11-9-30-24(32)33/h1-7,12H,8-11,14-16H2
InChIKeyNVOUCUCJXNWNGM-UHFFFAOYSA-N
XLogP3.75
TPSA62.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-11-yl]methyl]benzonitrile?
The IUPAC name of 3-[[8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-11-yl]methyl]benzonitrile (CID 139036051) is 3-[[8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-11-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-11-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-11-yl]methyl]benzonitrile is N#Cc1cccc(CN2CCC3=C(C2)C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2=NCCN23)c1.
What is the InChIKey of 3-[[8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-11-yl]methyl]benzonitrile?
The InChIKey is NVOUCUCJXNWNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O/c26-25(27,28)20-6-4-17(5-7-20)15-33-23(34)21-16-31(14-19-3-1-2-18(12-19)13-29)10-8-22(21)32-11-9-30-24(32)33/h1-7,12H,8-11,14-16H2.
What are the key properties of 3-[[8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-11-yl]methyl]benzonitrile?
3-[[8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-11-yl]methyl]benzonitrile has a molecular weight of 465.48 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-oxo-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-11-yl]methyl]benzonitrile is sourced from PubChem (CID 139036051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).