2-amino-3,3,3-trifluoro-2-methyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

C12H17F3N4O — CID 79805068

IUPAC2-amino-3,3,3-trifluoro-2-methyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCC(N)(C(=O)N1CCCC(c2ccn[nH]2)C1)C(F)(F)F
InChIInChI=1S/C12H17F3N4O/c1-11(16,12(13,14)15)10(20)19-6-2-3-8(7-19)9-4-5-17-18-9/h4-5,8H,2-3,6-7,16H2,1H3,(H,17,18)
InChIKeyQTZUIYICNBJFQW-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.40
Rot. Bonds2

About 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

2-amino-3,3,3-trifluoro-2-methyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 79805068) has the molecular formula C12H17F3N4O and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoro-2-methyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID79805068
Molecular FormulaC12H17F3N4O
Molecular Weight290.29 g/mol
Exact Mass290.14
IUPAC Name2-amino-3,3,3-trifluoro-2-methyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCC(N)(C(=O)N1CCCC(c2ccn[nH]2)C1)C(F)(F)F
InChIInChI=1S/C12H17F3N4O/c1-11(16,12(13,14)15)10(20)19-6-2-3-8(7-19)9-4-5-17-18-9/h4-5,8H,2-3,6-7,16H2,1H3,(H,17,18)
InChIKeyQTZUIYICNBJFQW-UHFFFAOYSA-N
XLogP1.40
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one (CID 79805068) is 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one is CC(N)(C(=O)N1CCCC(c2ccn[nH]2)C1)C(F)(F)F.
What is the InChIKey of 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is QTZUIYICNBJFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4O/c1-11(16,12(13,14)15)10(20)19-6-2-3-8(7-19)9-4-5-17-18-9/h4-5,8H,2-3,6-7,16H2,1H3,(H,17,18).
What are the key properties of 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
2-amino-3,3,3-trifluoro-2-methyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 290.29 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3,3-trifluoro-2-methyl-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 79805068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).