6-(4-piperazin-1-ylphenyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]furo[3,2-b]pyridine

C25H22F3N3O2 — CID 171471473

IUPAC6-(4-piperazin-1-ylphenyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]furo[3,2-b]pyridine
SMILESFC(F)(F)COc1cccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c1
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)16-33-21-3-1-2-18(12-21)22-15-32-23-13-19(14-30-24(22)23)17-4-6-20(7-5-17)31-10-8-29-9-11-31/h1-7,12-15,29H,8-11,16H2
InChIKeyZHOLNTJSVWCQNX-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.51
Rot. Bonds5

About 6-(4-piperazin-1-ylphenyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]furo[3,2-b]pyridine

6-(4-piperazin-1-ylphenyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]furo[3,2-b]pyridine (PubChem CID 171471473) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 6-(4-piperazin-1-ylphenyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]furo[3,2-b]pyridine.

Molecular Properties

Compound Name6-(4-piperazin-1-ylphenyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]furo[3,2-b]pyridine
PubChem CID171471473
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name6-(4-piperazin-1-ylphenyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]furo[3,2-b]pyridine
SMILESFC(F)(F)COc1cccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c1
InChIInChI=1S/C25H22F3N3O2/c26-25(27,28)16-33-21-3-1-2-18(12-21)22-15-32-23-13-19(14-30-24(22)23)17-4-6-20(7-5-17)31-10-8-29-9-11-31/h1-7,12-15,29H,8-11,16H2
InChIKeyZHOLNTJSVWCQNX-UHFFFAOYSA-N
XLogP5.51
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-piperazin-1-ylphenyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]furo[3,2-b]pyridine?
The IUPAC name of 6-(4-piperazin-1-ylphenyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]furo[3,2-b]pyridine (CID 171471473) is 6-(4-piperazin-1-ylphenyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]furo[3,2-b]pyridine.
What is the SMILES notation for 6-(4-piperazin-1-ylphenyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]furo[3,2-b]pyridine?
The canonical SMILES for 6-(4-piperazin-1-ylphenyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]furo[3,2-b]pyridine is FC(F)(F)COc1cccc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c1.
What is the InChIKey of 6-(4-piperazin-1-ylphenyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]furo[3,2-b]pyridine?
The InChIKey is ZHOLNTJSVWCQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c26-25(27,28)16-33-21-3-1-2-18(12-21)22-15-32-23-13-19(14-30-24(22)23)17-4-6-20(7-5-17)31-10-8-29-9-11-31/h1-7,12-15,29H,8-11,16H2.
What are the key properties of 6-(4-piperazin-1-ylphenyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]furo[3,2-b]pyridine?
6-(4-piperazin-1-ylphenyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]furo[3,2-b]pyridine has a molecular weight of 453.46 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-piperazin-1-ylphenyl)-3-[3-(2,2,2-trifluoroethoxy)phenyl]furo[3,2-b]pyridine is sourced from PubChem (CID 171471473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).