3-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one

C14H20F3N5O — CID 136516990

IUPAC3-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESO=C1C(N2CCCC(c3ncn[nH]3)C2)CCCN1CC(F)(F)F
InChIInChI=1S/C14H20F3N5O/c15-14(16,17)8-22-6-2-4-11(13(22)23)21-5-1-3-10(7-21)12-18-9-19-20-12/h9-11H,1-8H2,(H,18,19,20)
InChIKeyXOWARKPUPDNESW-UHFFFAOYSA-N
MW331.34 g/mol
LogP1.54
Rot. Bonds3

About 3-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one

3-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one (PubChem CID 136516990) has the molecular formula C14H20F3N5O and a molecular weight of 331.34 g/mol. Its IUPAC name is 3-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one.

Molecular Properties

Compound Name3-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
PubChem CID136516990
Molecular FormulaC14H20F3N5O
Molecular Weight331.34 g/mol
Exact Mass331.16
IUPAC Name3-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
SMILESO=C1C(N2CCCC(c3ncn[nH]3)C2)CCCN1CC(F)(F)F
InChIInChI=1S/C14H20F3N5O/c15-14(16,17)8-22-6-2-4-11(13(22)23)21-5-1-3-10(7-21)12-18-9-19-20-12/h9-11H,1-8H2,(H,18,19,20)
InChIKeyXOWARKPUPDNESW-UHFFFAOYSA-N
XLogP1.54
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one with MolForge

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Related Compounds

5-(3,3-difluoropiperidin-1-yl)-2-formamido-2-(1H-1,2,4-triazol-5-yl)pentanamide
CID 146192914
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CID 132227966
2-Amino-3,3,3-trifluoro-2-methyl-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 79793679
1H-1,2,4-triazol-5-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 80374040
4-(4H-1,2,4-triazol-3-yl)-1-(4,4,4-trifluorobutanoyl)piperidine
CID 86284492
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)piperidine-2-carboxamide
CID 106303214
N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-5-(trifluoromethyl)piperidine-2-carboxamide
CID 114908805
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)piperidine-2-carboxamide
CID 114908806
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)piperidine-2-carboxamide
CID 114908846
6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl-[5-(trifluoromethyl)piperidin-2-yl]methanone
CID 114908887
N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)piperidine-2-carboxamide
CID 114908932
(4,4-difluoropyrrolidin-2-yl)-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The IUPAC name of 3-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one (CID 136516990) is 3-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one.
What is the SMILES notation for 3-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The canonical SMILES for 3-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one is O=C1C(N2CCCC(c3ncn[nH]3)C2)CCCN1CC(F)(F)F.
What is the InChIKey of 3-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
The InChIKey is XOWARKPUPDNESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O/c15-14(16,17)8-22-6-2-4-11(13(22)23)21-5-1-3-10(7-21)12-18-9-19-20-12/h9-11H,1-8H2,(H,18,19,20).
What are the key properties of 3-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one?
3-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one has a molecular weight of 331.34 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one is sourced from PubChem (CID 136516990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).