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

C14H22F3N3O — CID 155148242

IUPAC(2S,4R)-1-tert-butyl-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidine
SMILESCn1nccc1[C@@H]1C[C@H](OC(F)(F)F)CCN1C(C)(C)C
InChIInChI=1S/C14H22F3N3O/c1-13(2,3)20-8-6-10(21-14(15,16)17)9-12(20)11-5-7-18-19(11)4/h5,7,10,12H,6,8-9H2,1-4H3/t10-,12+/m1/s1
InChIKeyGTEPEGFPNSUEIR-PWSUYJOCSA-N
MW305.34 g/mol
LogP3.26
Rot. Bonds2

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

(2S,4R)-1-tert-butyl-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidine (PubChem CID 155148242) has the molecular formula C14H22F3N3O and a molecular weight of 305.34 g/mol. Its IUPAC name is (2S,4R)-1-tert-butyl-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidine.

Molecular Properties

Compound Name(2S,4R)-1-tert-butyl-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidine
PubChem CID155148242
Molecular FormulaC14H22F3N3O
Molecular Weight305.34 g/mol
Exact Mass305.17
IUPAC Name(2S,4R)-1-tert-butyl-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidine
SMILESCn1nccc1[C@@H]1C[C@H](OC(F)(F)F)CCN1C(C)(C)C
InChIInChI=1S/C14H22F3N3O/c1-13(2,3)20-8-6-10(21-14(15,16)17)9-12(20)11-5-7-18-19(11)4/h5,7,10,12H,6,8-9H2,1-4H3/t10-,12+/m1/s1
InChIKeyGTEPEGFPNSUEIR-PWSUYJOCSA-N
XLogP3.26
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-tert-butyl-2-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine
CID 140925156
(2S,4R)-1-methyl-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine
CID 145285197
(2R,4S)-1-tert-butyl-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine
CID 155148128
(2S,4R)-1-tert-butyl-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine
CID 155148185
(2S,4R)-1-tert-butyl-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidine
CID 155148186
(2S,4R)-2-(2-methylpyrazol-3-yl)-1-propan-2-yl-4-(trifluoromethyl)piperidine
CID 155148285
(2R,4S)-1-(2-methylbutan-2-yl)-2-(2-methylpyrazol-3-yl)-4-(trifluoromethyl)piperidine
CID 155148310
(2S,4R)-1-propan-2-yl-2-(1H-pyrazol-5-yl)-4-(trifluoromethoxy)piperidine
CID 156469774
(2S,4R)-2-(2-methylpyrazol-3-yl)-1-(2-methylsulfanylpropan-2-yl)-4-(trifluoromethoxy)piperidine
CID 156469776
3-Methoxy-3-methyl-1-(2-propylpyrazol-3-yl)butan-1-amine
CID 103027195
N-methyl-1-(2-methylpyrazol-3-yl)-5-(oxan-2-yl)pentan-3-amine
CID 103030499
N-ethyl-1-(2-methylpyrazol-3-yl)-5-(oxan-2-yl)pentan-3-amine
CID 103030901

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-tert-butyl-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidine?
The IUPAC name of (2S,4R)-1-tert-butyl-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidine (CID 155148242) is (2S,4R)-1-tert-butyl-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidine.
What is the SMILES notation for (2S,4R)-1-tert-butyl-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidine?
The canonical SMILES for (2S,4R)-1-tert-butyl-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidine is Cn1nccc1[C@@H]1C[C@H](OC(F)(F)F)CCN1C(C)(C)C.
What is the InChIKey of (2S,4R)-1-tert-butyl-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidine?
The InChIKey is GTEPEGFPNSUEIR-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H22F3N3O/c1-13(2,3)20-8-6-10(21-14(15,16)17)9-12(20)11-5-7-18-19(11)4/h5,7,10,12H,6,8-9H2,1-4H3/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-1-tert-butyl-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidine?
(2S,4R)-1-tert-butyl-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidine has a molecular weight of 305.34 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-tert-butyl-2-(2-methylpyrazol-3-yl)-4-(trifluoromethoxy)piperidine is sourced from PubChem (CID 155148242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).