4-[[5-[(2S)-1,4-dioxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine

C15H23F3N4O2 — CID 97444738

IUPAC4-[[5-[(2S)-1,4-dioxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
SMILESCN1CCC(Cc2nc([C@H]3COCCO3)n(CC(F)(F)F)n2)CC1
InChIInChI=1S/C15H23F3N4O2/c1-21-4-2-11(3-5-21)8-13-19-14(12-9-23-6-7-24-12)22(20-13)10-15(16,17)18/h11-12H,2-10H2,1H3/t12-/m1/s1
InChIKeyGNHNCZVOSIEGCK-GFCCVEGCSA-N
MW348.37 g/mol
LogP1.81
Rot. Bonds4

About 4-[[5-[(2S)-1,4-dioxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine

4-[[5-[(2S)-1,4-dioxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine (PubChem CID 97444738) has the molecular formula C15H23F3N4O2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 4-[[5-[(2S)-1,4-dioxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[[5-[(2S)-1,4-dioxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
PubChem CID97444738
Molecular FormulaC15H23F3N4O2
Molecular Weight348.37 g/mol
Exact Mass348.18
IUPAC Name4-[[5-[(2S)-1,4-dioxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine
SMILESCN1CCC(Cc2nc([C@H]3COCCO3)n(CC(F)(F)F)n2)CC1
InChIInChI=1S/C15H23F3N4O2/c1-21-4-2-11(3-5-21)8-13-19-14(12-9-23-6-7-24-12)22(20-13)10-15(16,17)18/h11-12H,2-10H2,1H3/t12-/m1/s1
InChIKeyGNHNCZVOSIEGCK-GFCCVEGCSA-N
XLogP1.81
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2S)-1,4-dioxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine?
The IUPAC name of 4-[[5-[(2S)-1,4-dioxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine (CID 97444738) is 4-[[5-[(2S)-1,4-dioxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine.
What is the SMILES notation for 4-[[5-[(2S)-1,4-dioxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine?
The canonical SMILES for 4-[[5-[(2S)-1,4-dioxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine is CN1CCC(Cc2nc([C@H]3COCCO3)n(CC(F)(F)F)n2)CC1.
What is the InChIKey of 4-[[5-[(2S)-1,4-dioxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine?
The InChIKey is GNHNCZVOSIEGCK-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H23F3N4O2/c1-21-4-2-11(3-5-21)8-13-19-14(12-9-23-6-7-24-12)22(20-13)10-15(16,17)18/h11-12H,2-10H2,1H3/t12-/m1/s1.
What are the key properties of 4-[[5-[(2S)-1,4-dioxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine?
4-[[5-[(2S)-1,4-dioxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine has a molecular weight of 348.37 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2S)-1,4-dioxan-2-yl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl]-1-methylpiperidine is sourced from PubChem (CID 97444738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).