2,4-difluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide

C17H20F2N4O3 — CID 91765403

IUPAC2,4-difluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide
SMILESCOCCn1c(CO)nnc1C1CC(NC(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C17H20F2N4O3/c1-26-5-4-23-15(9-24)21-22-16(23)10-6-12(7-10)20-17(25)13-3-2-11(18)8-14(13)19/h2-3,8,10,12,24H,4-7,9H2,1H3,(H,20,25)
InChIKeyWSGRJBSWEDWFLK-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.37
Rot. Bonds7

About 2,4-difluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide

2,4-difluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide (PubChem CID 91765403) has the molecular formula C17H20F2N4O3 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2,4-difluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide
PubChem CID91765403
Molecular FormulaC17H20F2N4O3
Molecular Weight366.37 g/mol
Exact Mass366.15
IUPAC Name2,4-difluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide
SMILESCOCCn1c(CO)nnc1C1CC(NC(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C17H20F2N4O3/c1-26-5-4-23-15(9-24)21-22-16(23)10-6-12(7-10)20-17(25)13-3-2-11(18)8-14(13)19/h2-3,8,10,12,24H,4-7,9H2,1H3,(H,20,25)
InChIKeyWSGRJBSWEDWFLK-UHFFFAOYSA-N
XLogP1.37
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide (CID 91765403) is 2,4-difluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide is COCCn1c(CO)nnc1C1CC(NC(=O)c2ccc(F)cc2F)C1.
What is the InChIKey of 2,4-difluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide?
The InChIKey is WSGRJBSWEDWFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O3/c1-26-5-4-23-15(9-24)21-22-16(23)10-6-12(7-10)20-17(25)13-3-2-11(18)8-14(13)19/h2-3,8,10,12,24H,4-7,9H2,1H3,(H,20,25).
What are the key properties of 2,4-difluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide?
2,4-difluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide has a molecular weight of 366.37 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[3-[5-(hydroxymethyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]cyclobutyl]benzamide is sourced from PubChem (CID 91765403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).