4,4,4-trifluoro-1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one

C13H19F3N4O2 — CID 86287101

IUPAC4,4,4-trifluoro-1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
SMILESCn1c(CO)nnc1C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C13H19F3N4O2/c1-19-10(8-21)17-18-12(19)9-3-6-20(7-4-9)11(22)2-5-13(14,15)16/h9,21H,2-8H2,1H3
InChIKeyQFFQVLHYWQHSAM-UHFFFAOYSA-N
MW320.32 g/mol
LogP1.36
Rot. Bonds4

About 4,4,4-trifluoro-1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one (PubChem CID 86287101) has the molecular formula C13H19F3N4O2 and a molecular weight of 320.32 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
PubChem CID86287101
Molecular FormulaC13H19F3N4O2
Molecular Weight320.32 g/mol
Exact Mass320.15
IUPAC Name4,4,4-trifluoro-1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
SMILESCn1c(CO)nnc1C1CCN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C13H19F3N4O2/c1-19-10(8-21)17-18-12(19)9-3-6-20(7-4-9)11(22)2-5-13(14,15)16/h9,21H,2-8H2,1H3
InChIKeyQFFQVLHYWQHSAM-UHFFFAOYSA-N
XLogP1.36
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one (CID 86287101) is 4,4,4-trifluoro-1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one is Cn1c(CO)nnc1C1CCN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 4,4,4-trifluoro-1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The InChIKey is QFFQVLHYWQHSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O2/c1-19-10(8-21)17-18-12(19)9-3-6-20(7-4-9)11(22)2-5-13(14,15)16/h9,21H,2-8H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one has a molecular weight of 320.32 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 86287101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).