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

C14H17F6N3O2 — CID 118167202

IUPAC(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
SMILESC[C@@](O)(C(=O)N1CCC(c2ccnn2CC(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C14H17F6N3O2/c1-12(25,14(18,19)20)11(24)22-6-3-9(4-7-22)10-2-5-21-23(10)8-13(15,16)17/h2,5,9,25H,3-4,6-8H2,1H3/t12-/m1/s1
InChIKeyJVZVGVWWPCMVCP-GFCCVEGCSA-N
MW373.30 g/mol
LogP2.46
Rot. Bonds3

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

(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one (PubChem CID 118167202) has the molecular formula C14H17F6N3O2 and a molecular weight of 373.30 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
PubChem CID118167202
Molecular FormulaC14H17F6N3O2
Molecular Weight373.30 g/mol
Exact Mass373.12
IUPAC Name(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
SMILESC[C@@](O)(C(=O)N1CCC(c2ccnn2CC(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C14H17F6N3O2/c1-12(25,14(18,19)20)11(24)22-6-3-9(4-7-22)10-2-5-21-23(10)8-13(15,16)17/h2,5,9,25H,3-4,6-8H2,1H3/t12-/m1/s1
InChIKeyJVZVGVWWPCMVCP-GFCCVEGCSA-N
XLogP2.46
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one (CID 118167202) is (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one is C[C@@](O)(C(=O)N1CCC(c2ccnn2CC(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?
The InChIKey is JVZVGVWWPCMVCP-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H17F6N3O2/c1-12(25,14(18,19)20)11(24)22-6-3-9(4-7-22)10-2-5-21-23(10)8-13(15,16)17/h2,5,9,25H,3-4,6-8H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one?
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one has a molecular weight of 373.30 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 118167202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).