1-[2-[5-[(3-fluorophenoxy)methyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone

C19H25FN4O3 — CID 131918048

IUPAC1-[2-[5-[(3-fluorophenoxy)methyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1c1nc(COc2cccc(F)c2)nn1CC(C)(C)O
InChIInChI=1S/C19H25FN4O3/c1-13(25)23-9-5-8-16(23)18-21-17(22-24(18)12-19(2,3)26)11-27-15-7-4-6-14(20)10-15/h4,6-7,10,16,26H,5,8-9,11-12H2,1-3H3
InChIKeyBNMXTAYUNZHNBI-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.45
Rot. Bonds6

About 1-[2-[5-[(3-fluorophenoxy)methyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone

1-[2-[5-[(3-fluorophenoxy)methyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone (PubChem CID 131918048) has the molecular formula C19H25FN4O3 and a molecular weight of 376.43 g/mol. Its IUPAC name is 1-[2-[5-[(3-fluorophenoxy)methyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[5-[(3-fluorophenoxy)methyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone
PubChem CID131918048
Molecular FormulaC19H25FN4O3
Molecular Weight376.43 g/mol
Exact Mass376.19
IUPAC Name1-[2-[5-[(3-fluorophenoxy)methyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1c1nc(COc2cccc(F)c2)nn1CC(C)(C)O
InChIInChI=1S/C19H25FN4O3/c1-13(25)23-9-5-8-16(23)18-21-17(22-24(18)12-19(2,3)26)11-27-15-7-4-6-14(20)10-15/h4,6-7,10,16,26H,5,8-9,11-12H2,1-3H3
InChIKeyBNMXTAYUNZHNBI-UHFFFAOYSA-N
XLogP2.45
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(3-fluorophenoxy)methyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-[5-[(3-fluorophenoxy)methyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone (CID 131918048) is 1-[2-[5-[(3-fluorophenoxy)methyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[5-[(3-fluorophenoxy)methyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[5-[(3-fluorophenoxy)methyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCCC1c1nc(COc2cccc(F)c2)nn1CC(C)(C)O.
What is the InChIKey of 1-[2-[5-[(3-fluorophenoxy)methyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is BNMXTAYUNZHNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3/c1-13(25)23-9-5-8-16(23)18-21-17(22-24(18)12-19(2,3)26)11-27-15-7-4-6-14(20)10-15/h4,6-7,10,16,26H,5,8-9,11-12H2,1-3H3.
What are the key properties of 1-[2-[5-[(3-fluorophenoxy)methyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone?
1-[2-[5-[(3-fluorophenoxy)methyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 376.43 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(3-fluorophenoxy)methyl]-2-(2-hydroxy-2-methylpropyl)-1,2,4-triazol-3-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 131918048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).