[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl] acetate

C18H22F2N4O3 — CID 86577922

IUPAC[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H22F2N4O3/c1-13(25)27-15-4-6-23(7-5-15)9-18(26,10-24-12-21-11-22-24)16-3-2-14(19)8-17(16)20/h2-3,8,11-12,15,26H,4-7,9-10H2,1H3
InChIKeyCJKNLVIMCAHVIR-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.47
Rot. Bonds6

About [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl] acetate

[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl] acetate (PubChem CID 86577922) has the molecular formula C18H22F2N4O3 and a molecular weight of 380.40 g/mol. Its IUPAC name is [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl] acetate.

Molecular Properties

Compound Name[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl] acetate
PubChem CID86577922
Molecular FormulaC18H22F2N4O3
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Name[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C18H22F2N4O3/c1-13(25)27-15-4-6-23(7-5-15)9-18(26,10-24-12-21-11-22-24)16-3-2-14(19)8-17(16)20/h2-3,8,11-12,15,26H,4-7,9-10H2,1H3
InChIKeyCJKNLVIMCAHVIR-UHFFFAOYSA-N
XLogP1.47
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl] acetate?
The IUPAC name of [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl] acetate (CID 86577922) is [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl] acetate.
What is the SMILES notation for [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl] acetate?
The canonical SMILES for [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl] acetate is CC(=O)OC1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1.
What is the InChIKey of [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl] acetate?
The InChIKey is CJKNLVIMCAHVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O3/c1-13(25)27-15-4-6-23(7-5-15)9-18(26,10-24-12-21-11-22-24)16-3-2-14(19)8-17(16)20/h2-3,8,11-12,15,26H,4-7,9-10H2,1H3.
What are the key properties of [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl] acetate?
[1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl] acetate has a molecular weight of 380.40 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl] acetate is sourced from PubChem (CID 86577922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).