3-benzyl-4-(4-methoxyphenyl)-8-(trifluoromethyl)cinnoline

C23H17F3N2O — CID 11853797

IUPAC3-benzyl-4-(4-methoxyphenyl)-8-(trifluoromethyl)cinnoline
SMILESCOc1ccc(-c2c(Cc3ccccc3)nnc3c(C(F)(F)F)cccc23)cc1
InChIInChI=1S/C23H17F3N2O/c1-29-17-12-10-16(11-13-17)21-18-8-5-9-19(23(24,25)26)22(18)28-27-20(21)14-15-6-3-2-4-7-15/h2-13H,14H2,1H3
InChIKeyIIMISAOVRDQPCX-UHFFFAOYSA-N
MW394.40 g/mol
LogP5.91
Rot. Bonds4

About 3-benzyl-4-(4-methoxyphenyl)-8-(trifluoromethyl)cinnoline

3-benzyl-4-(4-methoxyphenyl)-8-(trifluoromethyl)cinnoline (PubChem CID 11853797) has the molecular formula C23H17F3N2O and a molecular weight of 394.40 g/mol. Its IUPAC name is 3-benzyl-4-(4-methoxyphenyl)-8-(trifluoromethyl)cinnoline.

Molecular Properties

Compound Name3-benzyl-4-(4-methoxyphenyl)-8-(trifluoromethyl)cinnoline
PubChem CID11853797
Molecular FormulaC23H17F3N2O
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Name3-benzyl-4-(4-methoxyphenyl)-8-(trifluoromethyl)cinnoline
SMILESCOc1ccc(-c2c(Cc3ccccc3)nnc3c(C(F)(F)F)cccc23)cc1
InChIInChI=1S/C23H17F3N2O/c1-29-17-12-10-16(11-13-17)21-18-8-5-9-19(23(24,25)26)22(18)28-27-20(21)14-15-6-3-2-4-7-15/h2-13H,14H2,1H3
InChIKeyIIMISAOVRDQPCX-UHFFFAOYSA-N
XLogP5.91
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.40
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-benzyl-4-(4-methoxyphenyl)-8-(trifluoromethyl)cinnoline 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 3-benzyl-4-(4-methoxyphenyl)-8-(trifluoromethyl)cinnoline?
The IUPAC name of 3-benzyl-4-(4-methoxyphenyl)-8-(trifluoromethyl)cinnoline (CID 11853797) is 3-benzyl-4-(4-methoxyphenyl)-8-(trifluoromethyl)cinnoline.
What is the SMILES notation for 3-benzyl-4-(4-methoxyphenyl)-8-(trifluoromethyl)cinnoline?
The canonical SMILES for 3-benzyl-4-(4-methoxyphenyl)-8-(trifluoromethyl)cinnoline is COc1ccc(-c2c(Cc3ccccc3)nnc3c(C(F)(F)F)cccc23)cc1.
What is the InChIKey of 3-benzyl-4-(4-methoxyphenyl)-8-(trifluoromethyl)cinnoline?
The InChIKey is IIMISAOVRDQPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O/c1-29-17-12-10-16(11-13-17)21-18-8-5-9-19(23(24,25)26)22(18)28-27-20(21)14-15-6-3-2-4-7-15/h2-13H,14H2,1H3.
What are the key properties of 3-benzyl-4-(4-methoxyphenyl)-8-(trifluoromethyl)cinnoline?
3-benzyl-4-(4-methoxyphenyl)-8-(trifluoromethyl)cinnoline has a molecular weight of 394.40 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-(4-methoxyphenyl)-8-(trifluoromethyl)cinnoline is sourced from PubChem (CID 11853797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).