7-[3-chloro-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine

C24H19ClF3N3O2 — CID 162682151

IUPAC7-[3-chloro-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
SMILESCOc1ccc(CNc2cnnc3cc(-c4ccc(C(F)(F)F)c(Cl)c4)ccc23)c(OC)c1
InChIInChI=1S/C24H19ClF3N3O2/c1-32-17-6-3-16(23(11-17)33-2)12-29-22-13-30-31-21-10-15(4-7-18(21)22)14-5-8-19(20(25)9-14)24(26,27)28/h3-11,13H,12H2,1-2H3,(H,29,31)
InChIKeyIVCFBZMBMMVGJQ-UHFFFAOYSA-N
MW473.88 g/mol
LogP6.60
Rot. Bonds6

About 7-[3-chloro-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine

7-[3-chloro-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine (PubChem CID 162682151) has the molecular formula C24H19ClF3N3O2 and a molecular weight of 473.88 g/mol. Its IUPAC name is 7-[3-chloro-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine.

Molecular Properties

Compound Name7-[3-chloro-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
PubChem CID162682151
Molecular FormulaC24H19ClF3N3O2
Molecular Weight473.88 g/mol
Exact Mass473.11
IUPAC Name7-[3-chloro-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
SMILESCOc1ccc(CNc2cnnc3cc(-c4ccc(C(F)(F)F)c(Cl)c4)ccc23)c(OC)c1
InChIInChI=1S/C24H19ClF3N3O2/c1-32-17-6-3-16(23(11-17)33-2)12-29-22-13-30-31-21-10-15(4-7-18(21)22)14-5-8-19(20(25)9-14)24(26,27)28/h3-11,13H,12H2,1-2H3,(H,29,31)
InChIKeyIVCFBZMBMMVGJQ-UHFFFAOYSA-N
XLogP6.60
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.88
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The IUPAC name of 7-[3-chloro-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine (CID 162682151) is 7-[3-chloro-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine.
What is the SMILES notation for 7-[3-chloro-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The canonical SMILES for 7-[3-chloro-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine is COc1ccc(CNc2cnnc3cc(-c4ccc(C(F)(F)F)c(Cl)c4)ccc23)c(OC)c1.
What is the InChIKey of 7-[3-chloro-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The InChIKey is IVCFBZMBMMVGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O2/c1-32-17-6-3-16(23(11-17)33-2)12-29-22-13-30-31-21-10-15(4-7-18(21)22)14-5-8-19(20(25)9-14)24(26,27)28/h3-11,13H,12H2,1-2H3,(H,29,31).
What are the key properties of 7-[3-chloro-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
7-[3-chloro-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine has a molecular weight of 473.88 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-chloro-4-(trifluoromethyl)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine is sourced from PubChem (CID 162682151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).