(2S,4R)-1-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidine

C15H24F3N3 — CID 140925078

IUPAC(2S,4R)-1-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidine
SMILESCc1cc([C@@H]2C[C@H](C(F)(F)F)CCN2C(C)(C)C)n(C)n1
InChIInChI=1S/C15H24F3N3/c1-10-8-12(20(5)19-10)13-9-11(15(16,17)18)6-7-21(13)14(2,3)4/h8,11,13H,6-7,9H2,1-5H3/t11-,13+/m1/s1
InChIKeyXFJOBXIBVBHEOM-YPMHNXCESA-N
MW303.37 g/mol
LogP3.84
Rot. Bonds1

About (2S,4R)-1-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidine

(2S,4R)-1-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidine (PubChem CID 140925078) has the molecular formula C15H24F3N3 and a molecular weight of 303.37 g/mol. Its IUPAC name is (2S,4R)-1-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(2S,4R)-1-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidine
PubChem CID140925078
Molecular FormulaC15H24F3N3
Molecular Weight303.37 g/mol
Exact Mass303.19
IUPAC Name(2S,4R)-1-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidine
SMILESCc1cc([C@@H]2C[C@H](C(F)(F)F)CCN2C(C)(C)C)n(C)n1
InChIInChI=1S/C15H24F3N3/c1-10-8-12(20(5)19-10)13-9-11(15(16,17)18)6-7-21(13)14(2,3)4/h8,11,13H,6-7,9H2,1-5H3/t11-,13+/m1/s1
InChIKeyXFJOBXIBVBHEOM-YPMHNXCESA-N
XLogP3.84
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidine?
The IUPAC name of (2S,4R)-1-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidine (CID 140925078) is (2S,4R)-1-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidine.
What is the SMILES notation for (2S,4R)-1-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidine?
The canonical SMILES for (2S,4R)-1-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidine is Cc1cc([C@@H]2C[C@H](C(F)(F)F)CCN2C(C)(C)C)n(C)n1.
What is the InChIKey of (2S,4R)-1-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidine?
The InChIKey is XFJOBXIBVBHEOM-YPMHNXCESA-N. The full InChI is InChI=1S/C15H24F3N3/c1-10-8-12(20(5)19-10)13-9-11(15(16,17)18)6-7-21(13)14(2,3)4/h8,11,13H,6-7,9H2,1-5H3/t11-,13+/m1/s1.
What are the key properties of (2S,4R)-1-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidine?
(2S,4R)-1-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidine has a molecular weight of 303.37 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-tert-butyl-2-(2,5-dimethylpyrazol-3-yl)-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 140925078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).