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

C13H20F3N3 — CID 140925045

IUPAC(2S,4R)-1-tert-butyl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine
SMILESCC(C)(C)N1CC[C@@H](C(F)(F)F)C[C@H]1c1cn[nH]c1
InChIInChI=1S/C13H20F3N3/c1-12(2,3)19-5-4-10(13(14,15)16)6-11(19)9-7-17-18-8-9/h7-8,10-11H,4-6H2,1-3H3,(H,17,18)/t10-,11+/m1/s1
InChIKeyDLUQGOHHLPWNCI-MNOVXSKESA-N
MW275.32 g/mol
LogP3.52
Rot. Bonds1

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

(2S,4R)-1-tert-butyl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine (PubChem CID 140925045) has the molecular formula C13H20F3N3 and a molecular weight of 275.32 g/mol. Its IUPAC name is (2S,4R)-1-tert-butyl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(2S,4R)-1-tert-butyl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine
PubChem CID140925045
Molecular FormulaC13H20F3N3
Molecular Weight275.32 g/mol
Exact Mass275.16
IUPAC Name(2S,4R)-1-tert-butyl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine
SMILESCC(C)(C)N1CC[C@@H](C(F)(F)F)C[C@H]1c1cn[nH]c1
InChIInChI=1S/C13H20F3N3/c1-12(2,3)19-5-4-10(13(14,15)16)6-11(19)9-7-17-18-8-9/h7-8,10-11H,4-6H2,1-3H3,(H,17,18)/t10-,11+/m1/s1
InChIKeyDLUQGOHHLPWNCI-MNOVXSKESA-N
XLogP3.52
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.52
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-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine?
The IUPAC name of (2S,4R)-1-tert-butyl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine (CID 140925045) is (2S,4R)-1-tert-butyl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine.
What is the SMILES notation for (2S,4R)-1-tert-butyl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine?
The canonical SMILES for (2S,4R)-1-tert-butyl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine is CC(C)(C)N1CC[C@@H](C(F)(F)F)C[C@H]1c1cn[nH]c1.
What is the InChIKey of (2S,4R)-1-tert-butyl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine?
The InChIKey is DLUQGOHHLPWNCI-MNOVXSKESA-N. The full InChI is InChI=1S/C13H20F3N3/c1-12(2,3)19-5-4-10(13(14,15)16)6-11(19)9-7-17-18-8-9/h7-8,10-11H,4-6H2,1-3H3,(H,17,18)/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-1-tert-butyl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine?
(2S,4R)-1-tert-butyl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine has a molecular weight of 275.32 g/mol, XLogP of 3.52, 1 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-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 140925045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).