7-[5-chloro-2-(1,2,2,2-tetrafluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine

C25H20ClF4N3O3 — CID 162682530

IUPAC7-[5-chloro-2-(1,2,2,2-tetrafluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
SMILESCOc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4OC(F)C(F)(F)F)ccc23)c(OC)c1
InChIInChI=1S/C25H20ClF4N3O3/c1-34-17-6-3-15(23(11-17)35-2)12-31-21-13-32-33-20-9-14(4-7-18(20)21)19-10-16(26)5-8-22(19)36-24(27)25(28,29)30/h3-11,13,24H,12H2,1-2H3,(H,31,33)
InChIKeyBMHROOFEXHBGSM-UHFFFAOYSA-N
MW521.90 g/mol
LogP6.82
Rot. Bonds8

About 7-[5-chloro-2-(1,2,2,2-tetrafluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine

7-[5-chloro-2-(1,2,2,2-tetrafluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine (PubChem CID 162682530) has the molecular formula C25H20ClF4N3O3 and a molecular weight of 521.90 g/mol. Its IUPAC name is 7-[5-chloro-2-(1,2,2,2-tetrafluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine.

Molecular Properties

Compound Name7-[5-chloro-2-(1,2,2,2-tetrafluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
PubChem CID162682530
Molecular FormulaC25H20ClF4N3O3
Molecular Weight521.90 g/mol
Exact Mass521.11
IUPAC Name7-[5-chloro-2-(1,2,2,2-tetrafluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine
SMILESCOc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4OC(F)C(F)(F)F)ccc23)c(OC)c1
InChIInChI=1S/C25H20ClF4N3O3/c1-34-17-6-3-15(23(11-17)35-2)12-31-21-13-32-33-20-9-14(4-7-18(20)21)19-10-16(26)5-8-22(19)36-24(27)25(28,29)30/h3-11,13,24H,12H2,1-2H3,(H,31,33)
InChIKeyBMHROOFEXHBGSM-UHFFFAOYSA-N
XLogP6.82
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.90
LogP ≤ 56.82
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-(1,2,2,2-tetrafluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The IUPAC name of 7-[5-chloro-2-(1,2,2,2-tetrafluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine (CID 162682530) is 7-[5-chloro-2-(1,2,2,2-tetrafluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine.
What is the SMILES notation for 7-[5-chloro-2-(1,2,2,2-tetrafluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The canonical SMILES for 7-[5-chloro-2-(1,2,2,2-tetrafluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine is COc1ccc(CNc2cnnc3cc(-c4cc(Cl)ccc4OC(F)C(F)(F)F)ccc23)c(OC)c1.
What is the InChIKey of 7-[5-chloro-2-(1,2,2,2-tetrafluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
The InChIKey is BMHROOFEXHBGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N3O3/c1-34-17-6-3-15(23(11-17)35-2)12-31-21-13-32-33-20-9-14(4-7-18(20)21)19-10-16(26)5-8-22(19)36-24(27)25(28,29)30/h3-11,13,24H,12H2,1-2H3,(H,31,33).
What are the key properties of 7-[5-chloro-2-(1,2,2,2-tetrafluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine?
7-[5-chloro-2-(1,2,2,2-tetrafluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine has a molecular weight of 521.90 g/mol, XLogP of 6.82, 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-(1,2,2,2-tetrafluoroethoxy)phenyl]-N-[(2,4-dimethoxyphenyl)methyl]cinnolin-4-amine is sourced from PubChem (CID 162682530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).