1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)cinnolin-4-yl]piperazin-1-yl]ethanone

C21H18F4N4O2 — CID 156527893

IUPAC1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)cinnolin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnnc3cc(-c4c(O)cccc4F)c(C(F)(F)F)cc23)CC1
InChIInChI=1S/C21H18F4N4O2/c1-12(30)28-5-7-29(8-6-28)18-11-26-27-17-10-13(15(9-14(17)18)21(23,24)25)20-16(22)3-2-4-19(20)31/h2-4,9-11,31H,5-8H2,1H3
InChIKeyPYUOBOPQNZUPMO-UHFFFAOYSA-N
MW434.39 g/mol
LogP3.83
Rot. Bonds2

About 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)cinnolin-4-yl]piperazin-1-yl]ethanone

1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)cinnolin-4-yl]piperazin-1-yl]ethanone (PubChem CID 156527893) has the molecular formula C21H18F4N4O2 and a molecular weight of 434.39 g/mol. Its IUPAC name is 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)cinnolin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)cinnolin-4-yl]piperazin-1-yl]ethanone
PubChem CID156527893
Molecular FormulaC21H18F4N4O2
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Name1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)cinnolin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cnnc3cc(-c4c(O)cccc4F)c(C(F)(F)F)cc23)CC1
InChIInChI=1S/C21H18F4N4O2/c1-12(30)28-5-7-29(8-6-28)18-11-26-27-17-10-13(15(9-14(17)18)21(23,24)25)20-16(22)3-2-4-19(20)31/h2-4,9-11,31H,5-8H2,1H3
InChIKeyPYUOBOPQNZUPMO-UHFFFAOYSA-N
XLogP3.83
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)cinnolin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)cinnolin-4-yl]piperazin-1-yl]ethanone (CID 156527893) is 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)cinnolin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)cinnolin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)cinnolin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cnnc3cc(-c4c(O)cccc4F)c(C(F)(F)F)cc23)CC1.
What is the InChIKey of 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)cinnolin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is PYUOBOPQNZUPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O2/c1-12(30)28-5-7-29(8-6-28)18-11-26-27-17-10-13(15(9-14(17)18)21(23,24)25)20-16(22)3-2-4-19(20)31/h2-4,9-11,31H,5-8H2,1H3.
What are the key properties of 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)cinnolin-4-yl]piperazin-1-yl]ethanone?
1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)cinnolin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 434.39 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(2-fluoro-6-hydroxyphenyl)-6-(trifluoromethyl)cinnolin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 156527893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).