3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline

C29H20Cl2F3N3 — CID 11855354

IUPAC3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline
SMILESFC(F)(F)c1ccc(Cl)cc1CNc1cccc(-c2c(Cc3ccccc3)nnc3c(Cl)cccc23)c1
InChIInChI=1S/C29H20Cl2F3N3/c30-21-12-13-24(29(32,33)34)20(15-21)17-35-22-9-4-8-19(16-22)27-23-10-5-11-25(31)28(23)37-36-26(27)14-18-6-2-1-3-7-18/h1-13,15-16,35H,14,17H2
InChIKeyRWDWJOYNTYFGOT-UHFFFAOYSA-N
MW538.40 g/mol
LogP8.83
Rot. Bonds6

About 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline

3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 11855354) has the molecular formula C29H20Cl2F3N3 and a molecular weight of 538.40 g/mol. Its IUPAC name is 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID11855354
Molecular FormulaC29H20Cl2F3N3
Molecular Weight538.40 g/mol
Exact Mass537.10
IUPAC Name3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline
SMILESFC(F)(F)c1ccc(Cl)cc1CNc1cccc(-c2c(Cc3ccccc3)nnc3c(Cl)cccc23)c1
InChIInChI=1S/C29H20Cl2F3N3/c30-21-12-13-24(29(32,33)34)20(15-21)17-35-22-9-4-8-19(16-22)27-23-10-5-11-25(31)28(23)37-36-26(27)14-18-6-2-1-3-7-18/h1-13,15-16,35H,14,17H2
InChIKeyRWDWJOYNTYFGOT-UHFFFAOYSA-N
XLogP8.83
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.40
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline (CID 11855354) is 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline is FC(F)(F)c1ccc(Cl)cc1CNc1cccc(-c2c(Cc3ccccc3)nnc3c(Cl)cccc23)c1.
What is the InChIKey of 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is RWDWJOYNTYFGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20Cl2F3N3/c30-21-12-13-24(29(32,33)34)20(15-21)17-35-22-9-4-8-19(16-22)27-23-10-5-11-25(31)28(23)37-36-26(27)14-18-6-2-1-3-7-18/h1-13,15-16,35H,14,17H2.
What are the key properties of 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline?
3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 538.40 g/mol, XLogP of 8.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzyl-8-chlorocinnolin-4-yl)-N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 11855354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).