2,2-difluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]propan-1-one

C13H20F2N4O2 — CID 46985845

IUPAC2,2-difluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]propan-1-one
SMILESCC(F)(F)C(=O)N1CCC(n2cc(C(C)(C)O)nn2)CC1
InChIInChI=1S/C13H20F2N4O2/c1-12(2,21)10-8-19(17-16-10)9-4-6-18(7-5-9)11(20)13(3,14)15/h8-9,21H,4-7H2,1-3H3
InChIKeyNBDJNCVCQALYFK-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.32
Rot. Bonds3

About 2,2-difluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]propan-1-one

2,2-difluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]propan-1-one (PubChem CID 46985845) has the molecular formula C13H20F2N4O2 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2,2-difluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-difluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]propan-1-one
PubChem CID46985845
Molecular FormulaC13H20F2N4O2
Molecular Weight302.33 g/mol
Exact Mass302.16
IUPAC Name2,2-difluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]propan-1-one
SMILESCC(F)(F)C(=O)N1CCC(n2cc(C(C)(C)O)nn2)CC1
InChIInChI=1S/C13H20F2N4O2/c1-12(2,21)10-8-19(17-16-10)9-4-6-18(7-5-9)11(20)13(3,14)15/h8-9,21H,4-7H2,1-3H3
InChIKeyNBDJNCVCQALYFK-UHFFFAOYSA-N
XLogP1.32
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2-difluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

1-{1-[(1-{[isopropyl(methyl)amino]acetyl}piperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}ethanol
CID 45231908
2-{1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
CID 46988218
2-{1-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
CID 46992366
1-{1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}cyclopentanol
CID 46996060
2-[1-(1-propionylpiperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol
CID 46996486
2-[1-(1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]propan-2-ol
CID 46983607
2-{1-[(1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}piperidin-3-yl)methyl]-1H-1,2,3-triazol-4-yl}propan-2-ol
CID 46986931
1-[1-(1-{[1-(trifluoromethyl)cyclopropyl]carbonyl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]cyclopentanol
CID 46993455
[(3R)-3-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 52278609
[(3S)-3-[[4-(2-hydroxypropan-2-yl)triazol-1-yl]methyl]piperidin-1-yl]-[1-(trifluoromethyl)cyclopropyl]methanone
CID 52278610
1-{3-[(4,4-Difluoropiperidin-1-YL)methyl]-3-hydroxypyrrolidin-1-YL}-2-[4-(hydroxymethyl)-1,2,3-triazol-1-YL]ethanone
CID 110109032
2-[4-(2-hydroxypropan-2-yl)triazol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 116006148

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-difluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]propan-1-one (CID 46985845) is 2,2-difluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-difluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-difluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]propan-1-one is CC(F)(F)C(=O)N1CCC(n2cc(C(C)(C)O)nn2)CC1.
What is the InChIKey of 2,2-difluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]propan-1-one?
The InChIKey is NBDJNCVCQALYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O2/c1-12(2,21)10-8-19(17-16-10)9-4-6-18(7-5-9)11(20)13(3,14)15/h8-9,21H,4-7H2,1-3H3.
What are the key properties of 2,2-difluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]propan-1-one?
2,2-difluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]propan-1-one has a molecular weight of 302.33 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[4-[4-(2-hydroxypropan-2-yl)triazol-1-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 46985845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).