1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

C16H24F3N3O2 — CID 56778972

IUPAC1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCc1cc(C)n(CC2CCCCN2C(=O)CCOCC(F)(F)F)n1
InChIInChI=1S/C16H24F3N3O2/c1-12-9-13(2)22(20-12)10-14-5-3-4-7-21(14)15(23)6-8-24-11-16(17,18)19/h9,14H,3-8,10-11H2,1-2H3
InChIKeyYMKSGTWWTICZGV-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.85
Rot. Bonds6

About 1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one

1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (PubChem CID 56778972) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is 1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.

Molecular Properties

Compound Name1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
PubChem CID56778972
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
SMILESCc1cc(C)n(CC2CCCCN2C(=O)CCOCC(F)(F)F)n1
InChIInChI=1S/C16H24F3N3O2/c1-12-9-13(2)22(20-12)10-14-5-3-4-7-21(14)15(23)6-8-24-11-16(17,18)19/h9,14H,3-8,10-11H2,1-2H3
InChIKeyYMKSGTWWTICZGV-UHFFFAOYSA-N
XLogP2.85
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-dimethyl-1-[[(2R)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolidin-2-yl]methyl]pyrazole
CID 95609731
2-(tert-butylamino)-1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 95766721
1-[2-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 95766670
1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 56778992
1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95766711
2-[(1S)-cyclopent-2-en-1-yl]-1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 95602913
[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-[(3R)-1-methylpyrrolidin-3-yl]methanone
CID 95350973
1-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 95605895
1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95605886
(2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 95602974
[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 56778956
[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 95602905

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The IUPAC name of 1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one (CID 56778972) is 1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one.
What is the SMILES notation for 1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The canonical SMILES for 1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is Cc1cc(C)n(CC2CCCCN2C(=O)CCOCC(F)(F)F)n1.
What is the InChIKey of 1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
The InChIKey is YMKSGTWWTICZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-12-9-13(2)22(20-12)10-14-5-3-4-7-21(14)15(23)6-8-24-11-16(17,18)19/h9,14H,3-8,10-11H2,1-2H3.
What are the key properties of 1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one?
1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one has a molecular weight of 347.38 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one is sourced from PubChem (CID 56778972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).