3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(oxan-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one

C17H24F3N3O3 — CID 122638156

IUPAC3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(oxan-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCC(O)(C(=O)N1CCC(c2ccnn2C2CCOCC2)CC1)C(F)(F)F
InChIInChI=1S/C17H24F3N3O3/c1-16(25,17(18,19)20)15(24)22-8-3-12(4-9-22)14-2-7-21-23(14)13-5-10-26-11-6-13/h2,7,12-13,25H,3-6,8-11H2,1H3
InChIKeyCDVWHNZSWFFMSD-UHFFFAOYSA-N
MW375.39 g/mol
LogP2.25
Rot. Bonds3

About 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(oxan-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one

3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(oxan-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 122638156) has the molecular formula C17H24F3N3O3 and a molecular weight of 375.39 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(oxan-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(oxan-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID122638156
Molecular FormulaC17H24F3N3O3
Molecular Weight375.39 g/mol
Exact Mass375.18
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(oxan-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
SMILESCC(O)(C(=O)N1CCC(c2ccnn2C2CCOCC2)CC1)C(F)(F)F
InChIInChI=1S/C17H24F3N3O3/c1-16(25,17(18,19)20)15(24)22-8-3-12(4-9-22)14-2-7-21-23(14)13-5-10-26-11-6-13/h2,7,12-13,25H,3-6,8-11H2,1H3
InChIKeyCDVWHNZSWFFMSD-UHFFFAOYSA-N
XLogP2.25
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(oxan-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(oxan-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one (CID 122638156) is 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(oxan-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(oxan-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(oxan-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one is CC(O)(C(=O)N1CCC(c2ccnn2C2CCOCC2)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(oxan-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is CDVWHNZSWFFMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O3/c1-16(25,17(18,19)20)15(24)22-8-3-12(4-9-22)14-2-7-21-23(14)13-5-10-26-11-6-13/h2,7,12-13,25H,3-6,8-11H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(oxan-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?
3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(oxan-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 375.39 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(oxan-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 122638156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).