(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate

C17H24F3N3O4 — CID 126502821

IUPAC(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate
SMILESO=C(OC(CO)C(F)(F)F)N1CCC(c2ccn(C3CCOCC3)n2)CC1
InChIInChI=1S/C17H24F3N3O4/c18-17(19,20)15(11-24)27-16(25)22-6-1-12(2-7-22)14-3-8-23(21-14)13-4-9-26-10-5-13/h3,8,12-13,15,24H,1-2,4-7,9-11H2
InChIKeyOAFQXNWBGMATRX-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.47
Rot. Bonds4

About (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate

(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 126502821) has the molecular formula C17H24F3N3O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate
PubChem CID126502821
Molecular FormulaC17H24F3N3O4
Molecular Weight391.39 g/mol
Exact Mass391.17
IUPAC Name(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate
SMILESO=C(OC(CO)C(F)(F)F)N1CCC(c2ccn(C3CCOCC3)n2)CC1
InChIInChI=1S/C17H24F3N3O4/c18-17(19,20)15(11-24)27-16(25)22-6-1-12(2-7-22)14-3-8-23(21-14)13-4-9-26-10-5-13/h3,8,12-13,15,24H,1-2,4-7,9-11H2
InChIKeyOAFQXNWBGMATRX-UHFFFAOYSA-N
XLogP2.47
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 3-[1-(oxan-4-yl)pyrazol-3-yl]azetidine-1-carboxylate
CID 137659909
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[4-[2-(oxan-4-yl)pyrazol-3-yl]piperidin-1-yl]propan-1-one
CID 118182690
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
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135251202
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[3-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135251203
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135252264
Carboxy-[3-[3-[3-(trifluoromethoxy)cyclobutyl]pyrazol-1-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid;1,4-dioxane
CID 155256250
methane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 158213523
methane;[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 160795738
Tert-butyl 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate
CID 126506229
4-[1-(Oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylic acid
CID 126527157
Methyl 2-(hydroxymethyl)-3-[2-(oxan-2-yl)pyrazol-3-yl]piperidine-1-carboxylate
CID 163392246

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate (CID 126502821) is (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate is O=C(OC(CO)C(F)(F)F)N1CCC(c2ccn(C3CCOCC3)n2)CC1.
What is the InChIKey of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is OAFQXNWBGMATRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O4/c18-17(19,20)15(11-24)27-16(25)22-6-1-12(2-7-22)14-3-8-23(21-14)13-4-9-26-10-5-13/h3,8,12-13,15,24H,1-2,4-7,9-11H2.
What are the key properties of (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate?
(1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 391.39 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-3-hydroxypropan-2-yl) 4-[1-(oxan-4-yl)pyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126502821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).