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

C13H18F4N4O3 — CID 91769826

IUPACN-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
SMILESCn1c(CO)nnc1C1CC(NC(=O)COCC(F)(F)C(F)F)C1
InChIInChI=1S/C13H18F4N4O3/c1-21-9(4-22)19-20-11(21)7-2-8(3-7)18-10(23)5-24-6-13(16,17)12(14)15/h7-8,12,22H,2-6H2,1H3,(H,18,23)
InChIKeyISECWLXMPLHZSJ-UHFFFAOYSA-N
MW354.30 g/mol
LogP0.59
Rot. Bonds8

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

N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide (PubChem CID 91769826) has the molecular formula C13H18F4N4O3 and a molecular weight of 354.30 g/mol. Its IUPAC name is N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide.

Molecular Properties

Compound NameN-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
PubChem CID91769826
Molecular FormulaC13H18F4N4O3
Molecular Weight354.30 g/mol
Exact Mass354.13
IUPAC NameN-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide
SMILESCn1c(CO)nnc1C1CC(NC(=O)COCC(F)(F)C(F)F)C1
InChIInChI=1S/C13H18F4N4O3/c1-21-9(4-22)19-20-11(21)7-2-8(3-7)18-10(23)5-24-6-13(16,17)12(14)15/h7-8,12,22H,2-6H2,1H3,(H,18,23)
InChIKeyISECWLXMPLHZSJ-UHFFFAOYSA-N
XLogP0.59
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 50.59
H-Bond Donors ≤ 52
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 N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide?
The IUPAC name of N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide (CID 91769826) is N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide.
What is the SMILES notation for N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide?
The canonical SMILES for N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide is Cn1c(CO)nnc1C1CC(NC(=O)COCC(F)(F)C(F)F)C1.
What is the InChIKey of N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide?
The InChIKey is ISECWLXMPLHZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F4N4O3/c1-21-9(4-22)19-20-11(21)7-2-8(3-7)18-10(23)5-24-6-13(16,17)12(14)15/h7-8,12,22H,2-6H2,1H3,(H,18,23).
What are the key properties of N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide?
N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide has a molecular weight of 354.30 g/mol, XLogP of 0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]cyclobutyl]-2-(2,2,3,3-tetrafluoropropoxy)acetamide is sourced from PubChem (CID 91769826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).