2-(3-fluorophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone

C22H23FN4O — CID 70722672

IUPAC2-(3-fluorophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCC(Cc2nncn2-c2ccccc2)CC1
InChIInChI=1S/C22H23FN4O/c23-19-6-4-5-18(13-19)15-22(28)26-11-9-17(10-12-26)14-21-25-24-16-27(21)20-7-2-1-3-8-20/h1-8,13,16-17H,9-12,14-15H2
InChIKeyOJRIQQAZSZCLPZ-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.43
Rot. Bonds5

About 2-(3-fluorophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone

2-(3-fluorophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 70722672) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluorophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone
PubChem CID70722672
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name2-(3-fluorophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCC(Cc2nncn2-c2ccccc2)CC1
InChIInChI=1S/C22H23FN4O/c23-19-6-4-5-18(13-19)15-22(28)26-11-9-17(10-12-26)14-21-25-24-16-27(21)20-7-2-1-3-8-20/h1-8,13,16-17H,9-12,14-15H2
InChIKeyOJRIQQAZSZCLPZ-UHFFFAOYSA-N
XLogP3.43
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-phenyl-cyclohexanecarboxamide
CID 44455225
N-[2-[(1S,5R)-3-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-phenyl-cyclohexanecarboxamide
CID 44455313
2-(4-Fluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 45535922
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(3,4-difluorophenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70689768
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 70687722
N,N-diethyl-2-[4-[2-fluoro-4-(1-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)phenyl]piperazin-1-yl]-2-phenylacetamide
CID 58055769
1-[3-[(4-Benzyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 124041186
1-[5-Ethyl-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]-4-phenylpiperidine
CID 71762538
1-[(2-Fluorophenyl)methyl]-6-(1,2,4-triazol-4-yl)-3,4-dihydroquinolin-2-one
CID 76332849
2-(4-Fluorophenyl)-N-(3-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-A]pyridin-3-YL}phenyl)acetamide
CID 91889072
2-(2-Fluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 45534411
2-(3,5-Difluorophenyl)-1-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]ethanone
CID 162386545

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-fluorophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone (CID 70722672) is 2-(3-fluorophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-fluorophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-fluorophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone is O=C(Cc1cccc(F)c1)N1CCC(Cc2nncn2-c2ccccc2)CC1.
What is the InChIKey of 2-(3-fluorophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is OJRIQQAZSZCLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c23-19-6-4-5-18(13-19)15-22(28)26-11-9-17(10-12-26)14-21-25-24-16-27(21)20-7-2-1-3-8-20/h1-8,13,16-17H,9-12,14-15H2.
What are the key properties of 2-(3-fluorophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone?
2-(3-fluorophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 378.45 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-1-[4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 70722672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).