(2S,4R)-1-tert-butyl-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidine

C13H20F3N3O — CID 155148186

IUPAC(2S,4R)-1-tert-butyl-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidine
SMILESCC(C)(C)N1CC[C@@H](OC(F)(F)F)C[C@H]1c1ccn[nH]1
InChIInChI=1S/C13H20F3N3O/c1-12(2,3)19-7-5-9(20-13(14,15)16)8-11(19)10-4-6-17-18-10/h4,6,9,11H,5,7-8H2,1-3H3,(H,17,18)/t9-,11+/m1/s1
InChIKeyAEHFPCITOPYYKQ-KOLCDFICSA-N
MW291.32 g/mol
LogP3.25
Rot. Bonds2

About (2S,4R)-1-tert-butyl-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidine

(2S,4R)-1-tert-butyl-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidine (PubChem CID 155148186) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is (2S,4R)-1-tert-butyl-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidine.

Molecular Properties

Compound Name(2S,4R)-1-tert-butyl-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidine
PubChem CID155148186
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC Name(2S,4R)-1-tert-butyl-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidine
SMILESCC(C)(C)N1CC[C@@H](OC(F)(F)F)C[C@H]1c1ccn[nH]1
InChIInChI=1S/C13H20F3N3O/c1-12(2,3)19-7-5-9(20-13(14,15)16)8-11(19)10-4-6-17-18-10/h4,6,9,11H,5,7-8H2,1-3H3,(H,17,18)/t9-,11+/m1/s1
InChIKeyAEHFPCITOPYYKQ-KOLCDFICSA-N
XLogP3.25
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4R)-1-tert-butyl-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-tert-butyl-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidine?
The IUPAC name of (2S,4R)-1-tert-butyl-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidine (CID 155148186) is (2S,4R)-1-tert-butyl-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidine.
What is the SMILES notation for (2S,4R)-1-tert-butyl-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidine?
The canonical SMILES for (2S,4R)-1-tert-butyl-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidine is CC(C)(C)N1CC[C@@H](OC(F)(F)F)C[C@H]1c1ccn[nH]1.
What is the InChIKey of (2S,4R)-1-tert-butyl-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidine?
The InChIKey is AEHFPCITOPYYKQ-KOLCDFICSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-12(2,3)19-7-5-9(20-13(14,15)16)8-11(19)10-4-6-17-18-10/h4,6,9,11H,5,7-8H2,1-3H3,(H,17,18)/t9-,11+/m1/s1.
What are the key properties of (2S,4R)-1-tert-butyl-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidine?
(2S,4R)-1-tert-butyl-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidine has a molecular weight of 291.32 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-tert-butyl-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidine is sourced from PubChem (CID 155148186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).