[2-(2,2-difluoroethyl)pyrazol-3-yl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone

C14H18F2N6O — CID 124885688

IUPAC[2-(2,2-difluoroethyl)pyrazol-3-yl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccnn1CC(F)F)N1CCC[C@@H](Cn2cncn2)C1
InChIInChI=1S/C14H18F2N6O/c15-13(16)8-22-12(3-4-18-22)14(23)20-5-1-2-11(6-20)7-21-10-17-9-19-21/h3-4,9-11,13H,1-2,5-8H2/t11-/m1/s1
InChIKeyHZIDFBRDJMRRJK-LLVKDONJSA-N
MW324.34 g/mol
LogP1.29
Rot. Bonds5

About [2-(2,2-difluoroethyl)pyrazol-3-yl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone

[2-(2,2-difluoroethyl)pyrazol-3-yl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 124885688) has the molecular formula C14H18F2N6O and a molecular weight of 324.34 g/mol. Its IUPAC name is [2-(2,2-difluoroethyl)pyrazol-3-yl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2,2-difluoroethyl)pyrazol-3-yl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID124885688
Molecular FormulaC14H18F2N6O
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Name[2-(2,2-difluoroethyl)pyrazol-3-yl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccnn1CC(F)F)N1CCC[C@@H](Cn2cncn2)C1
InChIInChI=1S/C14H18F2N6O/c15-13(16)8-22-12(3-4-18-22)14(23)20-5-1-2-11(6-20)7-21-10-17-9-19-21/h3-4,9-11,13H,1-2,5-8H2/t11-/m1/s1
InChIKeyHZIDFBRDJMRRJK-LLVKDONJSA-N
XLogP1.29
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-cyclohexylpyrrolidin-1-yl)-[2-(2,2-difluoroethyl)pyrazol-3-yl]methanone
CID 119050431
2-amino-2-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 122148329
3-amino-2-methyl-3-phenyl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one
CID 119883750
(2S)-2-amino-3-methyl-1-[(3S)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 124604413
3-methyl-5-[3-(1,2,4-triazol-1-ylmethyl)piperidine-1-carbonyl]-1H-pyridin-4-one
CID 136522063
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 120800388
[(1S,2R)-2-aminocyclopentyl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 124699435
(3R)-N-(4-acetylphenyl)-3-(1,2,4-triazol-1-ylmethyl)piperidine-1-carboxamide
CID 97340797
(4-amino-5-chloro-2-methoxyphenyl)-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119883779
2-pyrrolidin-2-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 119883778
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119883763
3-piperidin-4-yl-1-[3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 119883770

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-difluoroethyl)pyrazol-3-yl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [2-(2,2-difluoroethyl)pyrazol-3-yl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone (CID 124885688) is [2-(2,2-difluoroethyl)pyrazol-3-yl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-(2,2-difluoroethyl)pyrazol-3-yl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [2-(2,2-difluoroethyl)pyrazol-3-yl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone is O=C(c1ccnn1CC(F)F)N1CCC[C@@H](Cn2cncn2)C1.
What is the InChIKey of [2-(2,2-difluoroethyl)pyrazol-3-yl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is HZIDFBRDJMRRJK-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18F2N6O/c15-13(16)8-22-12(3-4-18-22)14(23)20-5-1-2-11(6-20)7-21-10-17-9-19-21/h3-4,9-11,13H,1-2,5-8H2/t11-/m1/s1.
What are the key properties of [2-(2,2-difluoroethyl)pyrazol-3-yl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone?
[2-(2,2-difluoroethyl)pyrazol-3-yl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 324.34 g/mol, XLogP of 1.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-difluoroethyl)pyrazol-3-yl]-[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 124885688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).