2,2,2-trifluoro-1-[4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone

C14H17F6N3O — CID 130388015

IUPAC2,2,2-trifluoro-1-[4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone
SMILESCC(C)(n1nccc1C1CCN(C(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C14H17F6N3O/c1-12(2,14(18,19)20)23-10(3-6-21-23)9-4-7-22(8-5-9)11(24)13(15,16)17/h3,6,9H,4-5,7-8H2,1-2H3
InChIKeySSSSSRDLHXQKAK-UHFFFAOYSA-N
MW357.30 g/mol
LogP3.45
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone

2,2,2-trifluoro-1-[4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone (PubChem CID 130388015) has the molecular formula C14H17F6N3O and a molecular weight of 357.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone
PubChem CID130388015
Molecular FormulaC14H17F6N3O
Molecular Weight357.30 g/mol
Exact Mass357.13
IUPAC Name2,2,2-trifluoro-1-[4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone
SMILESCC(C)(n1nccc1C1CCN(C(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C14H17F6N3O/c1-12(2,14(18,19)20)23-10(3-6-21-23)9-4-7-22(8-5-9)11(24)13(15,16)17/h3,6,9H,4-5,7-8H2,1-2H3
InChIKeySSSSSRDLHXQKAK-UHFFFAOYSA-N
XLogP3.45
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone (CID 130388015) is 2,2,2-trifluoro-1-[4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone is CC(C)(n1nccc1C1CCN(C(=O)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone?
The InChIKey is SSSSSRDLHXQKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F6N3O/c1-12(2,14(18,19)20)23-10(3-6-21-23)9-4-7-22(8-5-9)11(24)13(15,16)17/h3,6,9H,4-5,7-8H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone?
2,2,2-trifluoro-1-[4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone has a molecular weight of 357.30 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrazol-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 130388015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).