4-(3,5-dihydroxy-1,7,10-trimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile

C19H18F3N3O2 — CID 91458235

IUPAC4-(3,5-dihydroxy-1,7,10-trimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile
SMILESCN1C2(C)CCC1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C19H18F3N3O2/c1-17-6-7-18(2,24(17)3)14-13(17)15(26)25(16(14)27)11-5-4-10(9-23)12(8-11)19(20,21)22/h4-5,8,26-27H,6-7H2,1-3H3
InChIKeyUGUQSDPREZIHMX-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.95
Rot. Bonds1

About 4-(3,5-dihydroxy-1,7,10-trimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile

4-(3,5-dihydroxy-1,7,10-trimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 91458235) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 4-(3,5-dihydroxy-1,7,10-trimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3,5-dihydroxy-1,7,10-trimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID91458235
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name4-(3,5-dihydroxy-1,7,10-trimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile
SMILESCN1C2(C)CCC1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C19H18F3N3O2/c1-17-6-7-18(2,24(17)3)14-13(17)15(26)25(16(14)27)11-5-4-10(9-23)12(8-11)19(20,21)22/h4-5,8,26-27H,6-7H2,1-3H3
InChIKeyUGUQSDPREZIHMX-UHFFFAOYSA-N
XLogP3.95
TPSA72.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(3,5-dihydroxy-1,7,10-trimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dihydroxy-1,7,10-trimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3,5-dihydroxy-1,7,10-trimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile (CID 91458235) is 4-(3,5-dihydroxy-1,7,10-trimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3,5-dihydroxy-1,7,10-trimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3,5-dihydroxy-1,7,10-trimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile is CN1C2(C)CCC1(C)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-(3,5-dihydroxy-1,7,10-trimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is UGUQSDPREZIHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c1-17-6-7-18(2,24(17)3)14-13(17)15(26)25(16(14)27)11-5-4-10(9-23)12(8-11)19(20,21)22/h4-5,8,26-27H,6-7H2,1-3H3.
What are the key properties of 4-(3,5-dihydroxy-1,7,10-trimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile?
4-(3,5-dihydroxy-1,7,10-trimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 377.37 g/mol, XLogP of 3.95, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dihydroxy-1,7,10-trimethyl-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 91458235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).