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

C14H22F3N3 — CID 140925156

IUPAC(2S,4R)-1-tert-butyl-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine
SMILESCn1ccc([C@@H]2C[C@H](C(F)(F)F)CCN2C(C)(C)C)n1
InChIInChI=1S/C14H22F3N3/c1-13(2,3)20-8-5-10(14(15,16)17)9-12(20)11-6-7-19(4)18-11/h6-7,10,12H,5,8-9H2,1-4H3/t10-,12+/m1/s1
InChIKeyCBYPMNYHTITUJG-PWSUYJOCSA-N
MW289.34 g/mol
LogP3.53
Rot. Bonds1

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

(2S,4R)-1-tert-butyl-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine (PubChem CID 140925156) has the molecular formula C14H22F3N3 and a molecular weight of 289.34 g/mol. Its IUPAC name is (2S,4R)-1-tert-butyl-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(2S,4R)-1-tert-butyl-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine
PubChem CID140925156
Molecular FormulaC14H22F3N3
Molecular Weight289.34 g/mol
Exact Mass289.18
IUPAC Name(2S,4R)-1-tert-butyl-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine
SMILESCn1ccc([C@@H]2C[C@H](C(F)(F)F)CCN2C(C)(C)C)n1
InChIInChI=1S/C14H22F3N3/c1-13(2,3)20-8-5-10(14(15,16)17)9-12(20)11-6-7-19(4)18-11/h6-7,10,12H,5,8-9H2,1-4H3/t10-,12+/m1/s1
InChIKeyCBYPMNYHTITUJG-PWSUYJOCSA-N
XLogP3.53
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.53
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-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine?
The IUPAC name of (2S,4R)-1-tert-butyl-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine (CID 140925156) is (2S,4R)-1-tert-butyl-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine.
What is the SMILES notation for (2S,4R)-1-tert-butyl-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine?
The canonical SMILES for (2S,4R)-1-tert-butyl-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine is Cn1ccc([C@@H]2C[C@H](C(F)(F)F)CCN2C(C)(C)C)n1.
What is the InChIKey of (2S,4R)-1-tert-butyl-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine?
The InChIKey is CBYPMNYHTITUJG-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H22F3N3/c1-13(2,3)20-8-5-10(14(15,16)17)9-12(20)11-6-7-19(4)18-11/h6-7,10,12H,5,8-9H2,1-4H3/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-1-tert-butyl-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine?
(2S,4R)-1-tert-butyl-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine has a molecular weight of 289.34 g/mol, XLogP of 3.53, 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-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 140925156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).