(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)piperidine

C12H18F3N3 — CID 145285388

IUPAC(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)piperidine
SMILESCc1cc([C@@H]2C[C@H](C(F)(F)F)CCN2C)n(C)n1
InChIInChI=1S/C12H18F3N3/c1-8-6-11(18(3)16-8)10-7-9(12(13,14)15)4-5-17(10)2/h6,9-10H,4-5,7H2,1-3H3/t9-,10+/m1/s1
InChIKeyXAELYYRZWVRRHE-ZJUUUORDSA-N
MW261.29 g/mol
LogP2.67
Rot. Bonds1

About (2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)piperidine

(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)piperidine (PubChem CID 145285388) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is (2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)piperidine
PubChem CID145285388
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC Name(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)piperidine
SMILESCc1cc([C@@H]2C[C@H](C(F)(F)F)CCN2C)n(C)n1
InChIInChI=1S/C12H18F3N3/c1-8-6-11(18(3)16-8)10-7-9(12(13,14)15)4-5-17(10)2/h6,9-10H,4-5,7H2,1-3H3/t9-,10+/m1/s1
InChIKeyXAELYYRZWVRRHE-ZJUUUORDSA-N
XLogP2.67
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)piperidine?
The IUPAC name of (2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)piperidine (CID 145285388) is (2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)piperidine.
What is the SMILES notation for (2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)piperidine?
The canonical SMILES for (2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)piperidine is Cc1cc([C@@H]2C[C@H](C(F)(F)F)CCN2C)n(C)n1.
What is the InChIKey of (2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)piperidine?
The InChIKey is XAELYYRZWVRRHE-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H18F3N3/c1-8-6-11(18(3)16-8)10-7-9(12(13,14)15)4-5-17(10)2/h6,9-10H,4-5,7H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of (2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)piperidine?
(2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)piperidine has a molecular weight of 261.29 g/mol, XLogP of 2.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(2,5-dimethylpyrazol-3-yl)-1-methyl-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 145285388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).