2,2-difluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide

C18H13F3N4O4 — CID 156574609

IUPAC2,2-difluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESCOc1ccc(F)cc1-c1n[nH]c(CNC(=O)c2cccc3c2OC(F)(F)O3)n1
InChIInChI=1S/C18H13F3N4O4/c1-27-12-6-5-9(19)7-11(12)16-23-14(24-25-16)8-22-17(26)10-3-2-4-13-15(10)29-18(20,21)28-13/h2-7H,8H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyYHZHSFKDMZKXKP-UHFFFAOYSA-N
MW406.32 g/mol
LogP2.87
Rot. Bonds5

About 2,2-difluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide

2,2-difluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide (PubChem CID 156574609) has the molecular formula C18H13F3N4O4 and a molecular weight of 406.32 g/mol. Its IUPAC name is 2,2-difluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide
PubChem CID156574609
Molecular FormulaC18H13F3N4O4
Molecular Weight406.32 g/mol
Exact Mass406.09
IUPAC Name2,2-difluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide
SMILESCOc1ccc(F)cc1-c1n[nH]c(CNC(=O)c2cccc3c2OC(F)(F)O3)n1
InChIInChI=1S/C18H13F3N4O4/c1-27-12-6-5-9(19)7-11(12)16-23-14(24-25-16)8-22-17(26)10-3-2-4-13-15(10)29-18(20,21)28-13/h2-7H,8H2,1H3,(H,22,26)(H,23,24,25)
InChIKeyYHZHSFKDMZKXKP-UHFFFAOYSA-N
XLogP2.87
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The IUPAC name of 2,2-difluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide (CID 156574609) is 2,2-difluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The canonical SMILES for 2,2-difluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide is COc1ccc(F)cc1-c1n[nH]c(CNC(=O)c2cccc3c2OC(F)(F)O3)n1.
What is the InChIKey of 2,2-difluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide?
The InChIKey is YHZHSFKDMZKXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O4/c1-27-12-6-5-9(19)7-11(12)16-23-14(24-25-16)8-22-17(26)10-3-2-4-13-15(10)29-18(20,21)28-13/h2-7H,8H2,1H3,(H,22,26)(H,23,24,25).
What are the key properties of 2,2-difluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide?
2,2-difluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide has a molecular weight of 406.32 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide is sourced from PubChem (CID 156574609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).