3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine

C15H23F3N4O — CID 165428401

IUPAC3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESCc1nc(C2CCCN(C3CCOCC3)C2)n(CC(F)(F)F)n1
InChIInChI=1S/C15H23F3N4O/c1-11-19-14(22(20-11)10-15(16,17)18)12-3-2-6-21(9-12)13-4-7-23-8-5-13/h12-13H,2-10H2,1H3
InChIKeyKUJKXDASLVHEJF-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.51
Rot. Bonds3

About 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine

3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (PubChem CID 165428401) has the molecular formula C15H23F3N4O and a molecular weight of 332.37 g/mol. Its IUPAC name is 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
PubChem CID165428401
Molecular FormulaC15H23F3N4O
Molecular Weight332.37 g/mol
Exact Mass332.18
IUPAC Name3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESCc1nc(C2CCCN(C3CCOCC3)C2)n(CC(F)(F)F)n1
InChIInChI=1S/C15H23F3N4O/c1-11-19-14(22(20-11)10-15(16,17)18)12-3-2-6-21(9-12)13-4-7-23-8-5-13/h12-13H,2-10H2,1H3
InChIKeyKUJKXDASLVHEJF-UHFFFAOYSA-N
XLogP2.51
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The IUPAC name of 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (CID 165428401) is 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.
What is the SMILES notation for 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The canonical SMILES for 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is Cc1nc(C2CCCN(C3CCOCC3)C2)n(CC(F)(F)F)n1.
What is the InChIKey of 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The InChIKey is KUJKXDASLVHEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O/c1-11-19-14(22(20-11)10-15(16,17)18)12-3-2-6-21(9-12)13-4-7-23-8-5-13/h12-13H,2-10H2,1H3.
What are the key properties of 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine has a molecular weight of 332.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is sourced from PubChem (CID 165428401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).