4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C18H12F3N7O — CID 169344882

IUPAC4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESN#CC(=CNc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1nn[nH]n1
InChIInChI=1S/C18H12F3N7O/c19-18(20,21)13-2-1-3-15(8-13)24-17(29)11-4-6-14(7-5-11)23-10-12(9-22)16-25-27-28-26-16/h1-8,10,23H,(H,24,29)(H,25,26,27,28)
InChIKeyGYFVAZRHTTVAQC-UHFFFAOYSA-N
MW399.34 g/mol
LogP3.45
Rot. Bonds5

About 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide

4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 169344882) has the molecular formula C18H12F3N7O and a molecular weight of 399.34 g/mol. Its IUPAC name is 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID169344882
Molecular FormulaC18H12F3N7O
Molecular Weight399.34 g/mol
Exact Mass399.11
IUPAC Name4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESN#CC(=CNc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1nn[nH]n1
InChIInChI=1S/C18H12F3N7O/c19-18(20,21)13-2-1-3-15(8-13)24-17(29)11-4-6-14(7-5-11)23-10-12(9-22)16-25-27-28-26-16/h1-8,10,23H,(H,24,29)(H,25,26,27,28)
InChIKeyGYFVAZRHTTVAQC-UHFFFAOYSA-N
XLogP3.45
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.45
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-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 169344882) is 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide is N#CC(=CNc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1nn[nH]n1.
What is the InChIKey of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GYFVAZRHTTVAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N7O/c19-18(20,21)13-2-1-3-15(8-13)24-17(29)11-4-6-14(7-5-11)23-10-12(9-22)16-25-27-28-26-16/h1-8,10,23H,(H,24,29)(H,25,26,27,28).
What are the key properties of 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 399.34 g/mol, XLogP of 3.45, 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-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 169344882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).