2-(4-fluorophenyl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone

C20H20FN5O — CID 16670058

IUPAC2-(4-fluorophenyl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCCC(c2nc(-c3cccnc3)n[nH]2)C1
InChIInChI=1S/C20H20FN5O/c21-17-7-5-14(6-8-17)11-18(27)26-10-2-4-16(13-26)20-23-19(24-25-20)15-3-1-9-22-12-15/h1,3,5-9,12,16H,2,4,10-11,13H2,(H,23,24,25)
InChIKeyNXPBYPIJZOAWKM-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.95
Rot. Bonds4

About 2-(4-fluorophenyl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone

2-(4-fluorophenyl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 16670058) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
PubChem CID16670058
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name2-(4-fluorophenyl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCCC(c2nc(-c3cccnc3)n[nH]2)C1
InChIInChI=1S/C20H20FN5O/c21-17-7-5-14(6-8-17)11-18(27)26-10-2-4-16(13-26)20-23-19(24-25-20)15-3-1-9-22-12-15/h1,3,5-9,12,16H,2,4,10-11,13H2,(H,23,24,25)
InChIKeyNXPBYPIJZOAWKM-UHFFFAOYSA-N
XLogP2.95
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (CID 16670058) is 2-(4-fluorophenyl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is O=C(Cc1ccc(F)cc1)N1CCCC(c2nc(-c3cccnc3)n[nH]2)C1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is NXPBYPIJZOAWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O/c21-17-7-5-14(6-8-17)11-18(27)26-10-2-4-16(13-26)20-23-19(24-25-20)15-3-1-9-22-12-15/h1,3,5-9,12,16H,2,4,10-11,13H2,(H,23,24,25).
What are the key properties of 2-(4-fluorophenyl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 365.41 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[3-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 16670058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).