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

C13H20F3N3 — CID 140925151

IUPAC(2S,4R)-2-(1-methylpyrazol-4-yl)-1-propan-2-yl-4-(trifluoromethyl)piperidine
SMILESCC(C)N1CC[C@@H](C(F)(F)F)C[C@H]1c1cnn(C)c1
InChIInChI=1S/C13H20F3N3/c1-9(2)19-5-4-11(13(14,15)16)6-12(19)10-7-17-18(3)8-10/h7-9,11-12H,4-6H2,1-3H3/t11-,12+/m1/s1
InChIKeySMSQLBHUFAWUSX-NEPJUHHUSA-N
MW275.32 g/mol
LogP3.14
Rot. Bonds2

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

(2S,4R)-2-(1-methylpyrazol-4-yl)-1-propan-2-yl-4-(trifluoromethyl)piperidine (PubChem CID 140925151) has the molecular formula C13H20F3N3 and a molecular weight of 275.32 g/mol. Its IUPAC name is (2S,4R)-2-(1-methylpyrazol-4-yl)-1-propan-2-yl-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(2S,4R)-2-(1-methylpyrazol-4-yl)-1-propan-2-yl-4-(trifluoromethyl)piperidine
PubChem CID140925151
Molecular FormulaC13H20F3N3
Molecular Weight275.32 g/mol
Exact Mass275.16
IUPAC Name(2S,4R)-2-(1-methylpyrazol-4-yl)-1-propan-2-yl-4-(trifluoromethyl)piperidine
SMILESCC(C)N1CC[C@@H](C(F)(F)F)C[C@H]1c1cnn(C)c1
InChIInChI=1S/C13H20F3N3/c1-9(2)19-5-4-11(13(14,15)16)6-12(19)10-7-17-18(3)8-10/h7-9,11-12H,4-6H2,1-3H3/t11-,12+/m1/s1
InChIKeySMSQLBHUFAWUSX-NEPJUHHUSA-N
XLogP3.14
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(1-methylpyrazol-4-yl)-1-propan-2-yl-4-(trifluoromethyl)piperidine?
The IUPAC name of (2S,4R)-2-(1-methylpyrazol-4-yl)-1-propan-2-yl-4-(trifluoromethyl)piperidine (CID 140925151) is (2S,4R)-2-(1-methylpyrazol-4-yl)-1-propan-2-yl-4-(trifluoromethyl)piperidine.
What is the SMILES notation for (2S,4R)-2-(1-methylpyrazol-4-yl)-1-propan-2-yl-4-(trifluoromethyl)piperidine?
The canonical SMILES for (2S,4R)-2-(1-methylpyrazol-4-yl)-1-propan-2-yl-4-(trifluoromethyl)piperidine is CC(C)N1CC[C@@H](C(F)(F)F)C[C@H]1c1cnn(C)c1.
What is the InChIKey of (2S,4R)-2-(1-methylpyrazol-4-yl)-1-propan-2-yl-4-(trifluoromethyl)piperidine?
The InChIKey is SMSQLBHUFAWUSX-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H20F3N3/c1-9(2)19-5-4-11(13(14,15)16)6-12(19)10-7-17-18(3)8-10/h7-9,11-12H,4-6H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-2-(1-methylpyrazol-4-yl)-1-propan-2-yl-4-(trifluoromethyl)piperidine?
(2S,4R)-2-(1-methylpyrazol-4-yl)-1-propan-2-yl-4-(trifluoromethyl)piperidine has a molecular weight of 275.32 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(1-methylpyrazol-4-yl)-1-propan-2-yl-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 140925151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).