4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(4-fluorophenyl)benzamide

C17H12FN7O — CID 169342599

IUPAC4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(4-fluorophenyl)benzamide
SMILESN#CC(=CNc1ccc(C(=O)Nc2ccc(F)cc2)cc1)c1nn[nH]n1
InChIInChI=1S/C17H12FN7O/c18-13-3-7-15(8-4-13)21-17(26)11-1-5-14(6-2-11)20-10-12(9-19)16-22-24-25-23-16/h1-8,10,20H,(H,21,26)(H,22,23,24,25)
InChIKeyOYWOKVYGXCFCQO-UHFFFAOYSA-N
MW349.33 g/mol
LogP2.57
Rot. Bonds5

About 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(4-fluorophenyl)benzamide

4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(4-fluorophenyl)benzamide (PubChem CID 169342599) has the molecular formula C17H12FN7O and a molecular weight of 349.33 g/mol. Its IUPAC name is 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(4-fluorophenyl)benzamide
PubChem CID169342599
Molecular FormulaC17H12FN7O
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Name4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(4-fluorophenyl)benzamide
SMILESN#CC(=CNc1ccc(C(=O)Nc2ccc(F)cc2)cc1)c1nn[nH]n1
InChIInChI=1S/C17H12FN7O/c18-13-3-7-15(8-4-13)21-17(26)11-1-5-14(6-2-11)20-10-12(9-19)16-22-24-25-23-16/h1-8,10,20H,(H,21,26)(H,22,23,24,25)
InChIKeyOYWOKVYGXCFCQO-UHFFFAOYSA-N
XLogP2.57
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(4-fluorophenyl)benzamide (CID 169342599) is 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(4-fluorophenyl)benzamide is N#CC(=CNc1ccc(C(=O)Nc2ccc(F)cc2)cc1)c1nn[nH]n1.
What is the InChIKey of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(4-fluorophenyl)benzamide?
The InChIKey is OYWOKVYGXCFCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN7O/c18-13-3-7-15(8-4-13)21-17(26)11-1-5-14(6-2-11)20-10-12(9-19)16-22-24-25-23-16/h1-8,10,20H,(H,21,26)(H,22,23,24,25).
What are the key properties of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(4-fluorophenyl)benzamide?
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(4-fluorophenyl)benzamide has a molecular weight of 349.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 169342599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).