2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide

C21H14ClF3N6O2 — CID 21229755

IUPAC2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
SMILESO=C(Cn1nnc(-c2ccccc2Cl)n1)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C21H14ClF3N6O2/c22-17-7-2-1-6-16(17)20-28-30-31(29-20)12-19(32)27-26-11-15-8-9-18(33-15)13-4-3-5-14(10-13)21(23,24)25/h1-11H,12H2,(H,27,32)/b26-11+
InChIKeyUWPSDHNUOZQSEI-KBKYJPHKSA-N
MW474.83 g/mol
LogP4.42
Rot. Bonds6

About 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide

2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide (PubChem CID 21229755) has the molecular formula C21H14ClF3N6O2 and a molecular weight of 474.83 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
PubChem CID21229755
Molecular FormulaC21H14ClF3N6O2
Molecular Weight474.83 g/mol
Exact Mass474.08
IUPAC Name2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide
SMILESO=C(Cn1nnc(-c2ccccc2Cl)n1)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
InChIInChI=1S/C21H14ClF3N6O2/c22-17-7-2-1-6-16(17)20-28-30-31(29-20)12-19(32)27-26-11-15-8-9-18(33-15)13-4-3-5-14(10-13)21(23,24)25/h1-11H,12H2,(H,27,32)/b26-11+
InChIKeyUWPSDHNUOZQSEI-KBKYJPHKSA-N
XLogP4.42
TPSA98.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.83
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?
The IUPAC name of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide (CID 21229755) is 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?
The canonical SMILES for 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide is O=C(Cn1nnc(-c2ccccc2Cl)n1)N/N=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1.
What is the InChIKey of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?
The InChIKey is UWPSDHNUOZQSEI-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H14ClF3N6O2/c22-17-7-2-1-6-16(17)20-28-30-31(29-20)12-19(32)27-26-11-15-8-9-18(33-15)13-4-3-5-14(10-13)21(23,24)25/h1-11H,12H2,(H,27,32)/b26-11+.
What are the key properties of 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide?
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide has a molecular weight of 474.83 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]acetamide is sourced from PubChem (CID 21229755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).