1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone

C14H20F4N4O3 — CID 90650474

IUPAC1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESCn1c(CO)nnc1C1CCCN(C(=O)COCC(F)(F)C(F)F)C1
InChIInChI=1S/C14H20F4N4O3/c1-21-10(6-23)19-20-12(21)9-3-2-4-22(5-9)11(24)7-25-8-14(17,18)13(15)16/h9,13,23H,2-8H2,1H3
InChIKeyLICWCSNIPHASRQ-UHFFFAOYSA-N
MW368.33 g/mol
LogP0.93
Rot. Bonds7

About 1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone

1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone (PubChem CID 90650474) has the molecular formula C14H20F4N4O3 and a molecular weight of 368.33 g/mol. Its IUPAC name is 1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone.

Molecular Properties

Compound Name1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
PubChem CID90650474
Molecular FormulaC14H20F4N4O3
Molecular Weight368.33 g/mol
Exact Mass368.15
IUPAC Name1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESCn1c(CO)nnc1C1CCCN(C(=O)COCC(F)(F)C(F)F)C1
InChIInChI=1S/C14H20F4N4O3/c1-21-10(6-23)19-20-12(21)9-3-2-4-22(5-9)11(24)7-25-8-14(17,18)13(15)16/h9,13,23H,2-8H2,1H3
InChIKeyLICWCSNIPHASRQ-UHFFFAOYSA-N
XLogP0.93
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The IUPAC name of 1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone (CID 90650474) is 1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone.
What is the SMILES notation for 1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The canonical SMILES for 1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone is Cn1c(CO)nnc1C1CCCN(C(=O)COCC(F)(F)C(F)F)C1.
What is the InChIKey of 1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The InChIKey is LICWCSNIPHASRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F4N4O3/c1-21-10(6-23)19-20-12(21)9-3-2-4-22(5-9)11(24)7-25-8-14(17,18)13(15)16/h9,13,23H,2-8H2,1H3.
What are the key properties of 1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone has a molecular weight of 368.33 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone is sourced from PubChem (CID 90650474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).