2-(3,5-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide

C17H20F2N4O2 — CID 91795086

IUPAC2-(3,5-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C17H20F2N4O2/c1-2-23-15(9-24)21-22-17(23)11-6-14(7-11)20-16(25)5-10-3-12(18)8-13(19)4-10/h3-4,8,11,14,24H,2,5-7,9H2,1H3,(H,20,25)
InChIKeyZQOPRJGAJRHWEN-UHFFFAOYSA-N
MW350.37 g/mol
LogP1.67
Rot. Bonds6

About 2-(3,5-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide

2-(3,5-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide (PubChem CID 91795086) has the molecular formula C17H20F2N4O2 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-(3,5-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide.

Molecular Properties

Compound Name2-(3,5-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide
PubChem CID91795086
Molecular FormulaC17H20F2N4O2
Molecular Weight350.37 g/mol
Exact Mass350.16
IUPAC Name2-(3,5-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide
SMILESCCn1c(CO)nnc1C1CC(NC(=O)Cc2cc(F)cc(F)c2)C1
InChIInChI=1S/C17H20F2N4O2/c1-2-23-15(9-24)21-22-17(23)11-6-14(7-11)20-16(25)5-10-3-12(18)8-13(19)4-10/h3-4,8,11,14,24H,2,5-7,9H2,1H3,(H,20,25)
InChIKeyZQOPRJGAJRHWEN-UHFFFAOYSA-N
XLogP1.67
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The IUPAC name of 2-(3,5-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide (CID 91795086) is 2-(3,5-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide.
What is the SMILES notation for 2-(3,5-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The canonical SMILES for 2-(3,5-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide is CCn1c(CO)nnc1C1CC(NC(=O)Cc2cc(F)cc(F)c2)C1.
What is the InChIKey of 2-(3,5-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
The InChIKey is ZQOPRJGAJRHWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O2/c1-2-23-15(9-24)21-22-17(23)11-6-14(7-11)20-16(25)5-10-3-12(18)8-13(19)4-10/h3-4,8,11,14,24H,2,5-7,9H2,1H3,(H,20,25).
What are the key properties of 2-(3,5-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide?
2-(3,5-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide has a molecular weight of 350.37 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorophenyl)-N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]acetamide is sourced from PubChem (CID 91795086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).