3-benzyl-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline

C30H19F7N2O — CID 11853793

IUPAC3-benzyl-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline
SMILESFc1ccc(C(F)(F)F)c(COc2cccc(-c3c(Cc4ccccc4)nnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C30H19F7N2O/c31-21-12-13-24(29(32,33)34)20(15-21)17-40-22-9-4-8-19(16-22)27-23-10-5-11-25(30(35,36)37)28(23)39-38-26(27)14-18-6-2-1-3-7-18/h1-13,15-16H,14,17H2
InChIKeyIKYMOODGQWULPF-UHFFFAOYSA-N
MW556.48 g/mol
LogP8.64
Rot. Bonds6

About 3-benzyl-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline

3-benzyl-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline (PubChem CID 11853793) has the molecular formula C30H19F7N2O and a molecular weight of 556.48 g/mol. Its IUPAC name is 3-benzyl-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline.

Molecular Properties

Compound Name3-benzyl-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline
PubChem CID11853793
Molecular FormulaC30H19F7N2O
Molecular Weight556.48 g/mol
Exact Mass556.14
IUPAC Name3-benzyl-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline
SMILESFc1ccc(C(F)(F)F)c(COc2cccc(-c3c(Cc4ccccc4)nnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C30H19F7N2O/c31-21-12-13-24(29(32,33)34)20(15-21)17-40-22-9-4-8-19(16-22)27-23-10-5-11-25(30(35,36)37)28(23)39-38-26(27)14-18-6-2-1-3-7-18/h1-13,15-16H,14,17H2
InChIKeyIKYMOODGQWULPF-UHFFFAOYSA-N
XLogP8.64
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.48
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-benzyl-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-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-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline?
The IUPAC name of 3-benzyl-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline (CID 11853793) is 3-benzyl-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline.
What is the SMILES notation for 3-benzyl-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline?
The canonical SMILES for 3-benzyl-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline is Fc1ccc(C(F)(F)F)c(COc2cccc(-c3c(Cc4ccccc4)nnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 3-benzyl-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline?
The InChIKey is IKYMOODGQWULPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F7N2O/c31-21-12-13-24(29(32,33)34)20(15-21)17-40-22-9-4-8-19(16-22)27-23-10-5-11-25(30(35,36)37)28(23)39-38-26(27)14-18-6-2-1-3-7-18/h1-13,15-16H,14,17H2.
What are the key properties of 3-benzyl-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline?
3-benzyl-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline has a molecular weight of 556.48 g/mol, XLogP of 8.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[3-[[5-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-8-(trifluoromethyl)cinnoline is sourced from PubChem (CID 11853793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).