2-fluoro-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide

C21H17FN4O2 — CID 2269265

IUPAC2-fluoro-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4F)cc3n2)cc1
InChIInChI=1S/C21H17FN4O2/c1-13-11-19-20(25-26(24-19)14-7-9-15(28-2)10-8-14)12-18(13)23-21(27)16-5-3-4-6-17(16)22/h3-12H,1-2H3,(H,23,27)
InChIKeyGADFHMIBNDFQPR-UHFFFAOYSA-N
MW376.39 g/mol
LogP4.13
Rot. Bonds4

About 2-fluoro-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide

2-fluoro-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide (PubChem CID 2269265) has the molecular formula C21H17FN4O2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 2-fluoro-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
PubChem CID2269265
Molecular FormulaC21H17FN4O2
Molecular Weight376.39 g/mol
Exact Mass376.13
IUPAC Name2-fluoro-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide
SMILESCOc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4F)cc3n2)cc1
InChIInChI=1S/C21H17FN4O2/c1-13-11-19-20(25-26(24-19)14-7-9-15(28-2)10-8-14)12-18(13)23-21(27)16-5-3-4-6-17(16)22/h3-12H,1-2H3,(H,23,27)
InChIKeyGADFHMIBNDFQPR-UHFFFAOYSA-N
XLogP4.13
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide?
The IUPAC name of 2-fluoro-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide (CID 2269265) is 2-fluoro-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide is COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccccc4F)cc3n2)cc1.
What is the InChIKey of 2-fluoro-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide?
The InChIKey is GADFHMIBNDFQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2/c1-13-11-19-20(25-26(24-19)14-7-9-15(28-2)10-8-14)12-18(13)23-21(27)16-5-3-4-6-17(16)22/h3-12H,1-2H3,(H,23,27).
What are the key properties of 2-fluoro-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide?
2-fluoro-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide has a molecular weight of 376.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]benzamide is sourced from PubChem (CID 2269265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).