2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-phenoxypiperidin-1-yl)ethanone

C27H24F2N4O2 — CID 71586701

IUPAC2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-phenoxypiperidin-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C27H24F2N4O2/c28-21-10-6-19(7-11-21)26-30-27(20-8-12-22(29)13-9-20)33(31-26)18-25(34)32-16-14-24(15-17-32)35-23-4-2-1-3-5-23/h1-13,24H,14-18H2
InChIKeyPJOXWNWWISKMNL-UHFFFAOYSA-N
MW474.51 g/mol
LogP4.96
Rot. Bonds6

About 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-phenoxypiperidin-1-yl)ethanone

2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-phenoxypiperidin-1-yl)ethanone (PubChem CID 71586701) has the molecular formula C27H24F2N4O2 and a molecular weight of 474.51 g/mol. Its IUPAC name is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-phenoxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-phenoxypiperidin-1-yl)ethanone
PubChem CID71586701
Molecular FormulaC27H24F2N4O2
Molecular Weight474.51 g/mol
Exact Mass474.19
IUPAC Name2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-phenoxypiperidin-1-yl)ethanone
SMILESO=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCC(Oc2ccccc2)CC1
InChIInChI=1S/C27H24F2N4O2/c28-21-10-6-19(7-11-21)26-30-27(20-8-12-22(29)13-9-20)33(31-26)18-25(34)32-16-14-24(15-17-32)35-23-4-2-1-3-5-23/h1-13,24H,14-18H2
InChIKeyPJOXWNWWISKMNL-UHFFFAOYSA-N
XLogP4.96
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-phenoxypiperidin-1-yl)ethanone?
The IUPAC name of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-phenoxypiperidin-1-yl)ethanone (CID 71586701) is 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-phenoxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-phenoxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-phenoxypiperidin-1-yl)ethanone is O=C(Cn1nc(-c2ccc(F)cc2)nc1-c1ccc(F)cc1)N1CCC(Oc2ccccc2)CC1.
What is the InChIKey of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-phenoxypiperidin-1-yl)ethanone?
The InChIKey is PJOXWNWWISKMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N4O2/c28-21-10-6-19(7-11-21)26-30-27(20-8-12-22(29)13-9-20)33(31-26)18-25(34)32-16-14-24(15-17-32)35-23-4-2-1-3-5-23/h1-13,24H,14-18H2.
What are the key properties of 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-phenoxypiperidin-1-yl)ethanone?
2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-phenoxypiperidin-1-yl)ethanone has a molecular weight of 474.51 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-(4-phenoxypiperidin-1-yl)ethanone is sourced from PubChem (CID 71586701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).