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

C16H19FN4O — CID 53192164

IUPAC2-(2-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCc1nc(C2CCCN(C(=O)Cc3ccccc3F)C2)n[nH]1
InChIInChI=1S/C16H19FN4O/c1-11-18-16(20-19-11)13-6-4-8-21(10-13)15(22)9-12-5-2-3-7-14(12)17/h2-3,5,7,13H,4,6,8-10H2,1H3,(H,18,19,20)
InChIKeyAOGSHKOFGURLBB-UHFFFAOYSA-N
MW302.35 g/mol
LogP2.20
Rot. Bonds3

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

2-(2-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 53192164) has the molecular formula C16H19FN4O and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID53192164
Molecular FormulaC16H19FN4O
Molecular Weight302.35 g/mol
Exact Mass302.15
IUPAC Name2-(2-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCc1nc(C2CCCN(C(=O)Cc3ccccc3F)C2)n[nH]1
InChIInChI=1S/C16H19FN4O/c1-11-18-16(20-19-11)13-6-4-8-21(10-13)15(22)9-12-5-2-3-7-14(12)17/h2-3,5,7,13H,4,6,8-10H2,1H3,(H,18,19,20)
InChIKeyAOGSHKOFGURLBB-UHFFFAOYSA-N
XLogP2.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10132535
7-[(3R)-3-Amino-4-(2,5-difluorophenyl)butanoyl]-3-(2,2,2-trifluoroethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine
CID 10222794
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[(8R)-8-methyl-3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[3,4-a]pyrazin-7-yl]butan-1-one
CID 23646441
N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclohexanecarboxamide
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4,4-difluoro-N-[(1S)-3-[4-(3-isopropyl-5-methyl-1,2,4-triazol-4-yl)-1-piperidyl]-1-phenyl-butyl]cyclohexanecarboxamide
CID 44565037
(3R)-3-amino-4-(3,4-difluorophenyl)-1-(3-ethyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)butan-1-one;hydrochloride
CID 23645410
(R)-3-amino-1-(3-ethyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44431217
(R)-3-amino-1-(3-cyclopropyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 44431218
4,4-difluoro-N-((1S,3S)-3-(4-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)piperidin-1-yl)-1-phenylbutyl)cyclohexanecarboxamide
CID 44565081
4,4-difluoro-N-[(1S)-3-[4-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)piperidin-1-yl]-1-phenylbutyl]cyclohexane-1-carboxamide;hydrochloride
CID 44565083
(S)-4,4-difluoro-N-(3-(4-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)piperidin-1-yl)-1-phenylpropyl)cyclohexanecarboxamide
CID 44590557
(S)-N-(3-(4-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)piperidin-1-yl)-1-(3-fluorophenyl)propyl)-4,4-difluorocyclohexanecarboxamide
CID 46880847

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 53192164) is 2-(2-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is Cc1nc(C2CCCN(C(=O)Cc3ccccc3F)C2)n[nH]1.
What is the InChIKey of 2-(2-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is AOGSHKOFGURLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O/c1-11-18-16(20-19-11)13-6-4-8-21(10-13)15(22)9-12-5-2-3-7-14(12)17/h2-3,5,7,13H,4,6,8-10H2,1H3,(H,18,19,20).
What are the key properties of 2-(2-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-(2-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 302.35 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 53192164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).