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

C14H23F2N3 — CID 155148359

IUPAC(2S,4R)-1-tert-butyl-4-(1,1-difluoroethyl)-2-(1H-pyrazol-4-yl)piperidine
SMILESCC(F)(F)[C@@H]1CCN(C(C)(C)C)[C@H](c2cn[nH]c2)C1
InChIInChI=1S/C14H23F2N3/c1-13(2,3)19-6-5-11(14(4,15)16)7-12(19)10-8-17-18-9-10/h8-9,11-12H,5-7H2,1-4H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyZKSZTZJEFLYZQM-NEPJUHHUSA-N
MW271.35 g/mol
LogP3.62
Rot. Bonds2

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

(2S,4R)-1-tert-butyl-4-(1,1-difluoroethyl)-2-(1H-pyrazol-4-yl)piperidine (PubChem CID 155148359) has the molecular formula C14H23F2N3 and a molecular weight of 271.35 g/mol. Its IUPAC name is (2S,4R)-1-tert-butyl-4-(1,1-difluoroethyl)-2-(1H-pyrazol-4-yl)piperidine.

Molecular Properties

Compound Name(2S,4R)-1-tert-butyl-4-(1,1-difluoroethyl)-2-(1H-pyrazol-4-yl)piperidine
PubChem CID155148359
Molecular FormulaC14H23F2N3
Molecular Weight271.35 g/mol
Exact Mass271.19
IUPAC Name(2S,4R)-1-tert-butyl-4-(1,1-difluoroethyl)-2-(1H-pyrazol-4-yl)piperidine
SMILESCC(F)(F)[C@@H]1CCN(C(C)(C)C)[C@H](c2cn[nH]c2)C1
InChIInChI=1S/C14H23F2N3/c1-13(2,3)19-6-5-11(14(4,15)16)7-12(19)10-8-17-18-9-10/h8-9,11-12H,5-7H2,1-4H3,(H,17,18)/t11-,12+/m1/s1
InChIKeyZKSZTZJEFLYZQM-NEPJUHHUSA-N
XLogP3.62
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-tert-butyl-4-(1,1-difluoroethyl)-2-(1H-pyrazol-4-yl)piperidine?
The IUPAC name of (2S,4R)-1-tert-butyl-4-(1,1-difluoroethyl)-2-(1H-pyrazol-4-yl)piperidine (CID 155148359) is (2S,4R)-1-tert-butyl-4-(1,1-difluoroethyl)-2-(1H-pyrazol-4-yl)piperidine.
What is the SMILES notation for (2S,4R)-1-tert-butyl-4-(1,1-difluoroethyl)-2-(1H-pyrazol-4-yl)piperidine?
The canonical SMILES for (2S,4R)-1-tert-butyl-4-(1,1-difluoroethyl)-2-(1H-pyrazol-4-yl)piperidine is CC(F)(F)[C@@H]1CCN(C(C)(C)C)[C@H](c2cn[nH]c2)C1.
What is the InChIKey of (2S,4R)-1-tert-butyl-4-(1,1-difluoroethyl)-2-(1H-pyrazol-4-yl)piperidine?
The InChIKey is ZKSZTZJEFLYZQM-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H23F2N3/c1-13(2,3)19-6-5-11(14(4,15)16)7-12(19)10-8-17-18-9-10/h8-9,11-12H,5-7H2,1-4H3,(H,17,18)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-1-tert-butyl-4-(1,1-difluoroethyl)-2-(1H-pyrazol-4-yl)piperidine?
(2S,4R)-1-tert-butyl-4-(1,1-difluoroethyl)-2-(1H-pyrazol-4-yl)piperidine has a molecular weight of 271.35 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-tert-butyl-4-(1,1-difluoroethyl)-2-(1H-pyrazol-4-yl)piperidine is sourced from PubChem (CID 155148359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).