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

C12H18F3N3 — CID 147229758

IUPAC(2S,4R)-1-propan-2-yl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine
SMILESCC(C)N1CC[C@@H](C(F)(F)F)C[C@H]1c1cn[nH]c1
InChIInChI=1S/C12H18F3N3/c1-8(2)18-4-3-10(12(13,14)15)5-11(18)9-6-16-17-7-9/h6-8,10-11H,3-5H2,1-2H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyCIRIZUQUCMICKZ-MNOVXSKESA-N
MW261.29 g/mol
LogP3.13
Rot. Bonds2

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

(2S,4R)-1-propan-2-yl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine (PubChem CID 147229758) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is (2S,4R)-1-propan-2-yl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(2S,4R)-1-propan-2-yl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine
PubChem CID147229758
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC Name(2S,4R)-1-propan-2-yl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine
SMILESCC(C)N1CC[C@@H](C(F)(F)F)C[C@H]1c1cn[nH]c1
InChIInChI=1S/C12H18F3N3/c1-8(2)18-4-3-10(12(13,14)15)5-11(18)9-6-16-17-7-9/h6-8,10-11H,3-5H2,1-2H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyCIRIZUQUCMICKZ-MNOVXSKESA-N
XLogP3.13
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-propan-2-yl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine?
The IUPAC name of (2S,4R)-1-propan-2-yl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine (CID 147229758) is (2S,4R)-1-propan-2-yl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine.
What is the SMILES notation for (2S,4R)-1-propan-2-yl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine?
The canonical SMILES for (2S,4R)-1-propan-2-yl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine is CC(C)N1CC[C@@H](C(F)(F)F)C[C@H]1c1cn[nH]c1.
What is the InChIKey of (2S,4R)-1-propan-2-yl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine?
The InChIKey is CIRIZUQUCMICKZ-MNOVXSKESA-N. The full InChI is InChI=1S/C12H18F3N3/c1-8(2)18-4-3-10(12(13,14)15)5-11(18)9-6-16-17-7-9/h6-8,10-11H,3-5H2,1-2H3,(H,16,17)/t10-,11+/m1/s1.
What are the key properties of (2S,4R)-1-propan-2-yl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine?
(2S,4R)-1-propan-2-yl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine has a molecular weight of 261.29 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-propan-2-yl-2-(1H-pyrazol-4-yl)-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 147229758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).