7-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine

C25H21ClF3N3O3 — CID 162682405

IUPAC7-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
SMILESCOc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4OCC(F)(F)F)ccc23)c(OC)c1
InChIInChI=1S/C25H21ClF3N3O3/c1-33-18-6-3-16(24(11-18)34-2)12-30-22-13-31-32-21-9-15(4-7-19(21)22)20-10-17(26)5-8-23(20)35-14-25(27,28)29/h3-11,13H,12,14H2,1-2H3,(H,30,32)
InChIKeyPDDAAIDDFWBVLD-UHFFFAOYSA-N
MW503.91 g/mol
LogP6.52
Rot. Bonds8

About 7-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine

7-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine (PubChem CID 162682405) has the molecular formula C25H21ClF3N3O3 and a molecular weight of 503.91 g/mol. Its IUPAC name is 7-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine.

Molecular Properties

Compound Name7-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
PubChem CID162682405
Molecular FormulaC25H21ClF3N3O3
Molecular Weight503.91 g/mol
Exact Mass503.12
IUPAC Name7-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
SMILESCOc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4OCC(F)(F)F)ccc23)c(OC)c1
InChIInChI=1S/C25H21ClF3N3O3/c1-33-18-6-3-16(24(11-18)34-2)12-30-22-13-31-32-21-9-15(4-7-19(21)22)20-10-17(26)5-8-23(20)35-14-25(27,28)29/h3-11,13H,12,14H2,1-2H3,(H,30,32)
InChIKeyPDDAAIDDFWBVLD-UHFFFAOYSA-N
XLogP6.52
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.91
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The IUPAC name of 7-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine (CID 162682405) is 7-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine.
What is the SMILES notation for 7-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The canonical SMILES for 7-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine is COc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4OCC(F)(F)F)ccc23)c(OC)c1.
What is the InChIKey of 7-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The InChIKey is PDDAAIDDFWBVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O3/c1-33-18-6-3-16(24(11-18)34-2)12-30-22-13-31-32-21-9-15(4-7-19(21)22)20-10-17(26)5-8-23(20)35-14-25(27,28)29/h3-11,13H,12,14H2,1-2H3,(H,30,32).
What are the key properties of 7-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
7-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine has a molecular weight of 503.91 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine is sourced from PubChem (CID 162682405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).