N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide

C20H17F3N6O — CID 9408814

About N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide

N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide (PubChem CID 9408814) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
• PubChem CID: 9408814
• Molecular Formula: C20H17F3N6O
• Molecular Weight: 414.39 g/mol
• Exact Mass: 414.14
• IUPAC Name: N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide
• SMILES: CC(/C=N\NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)=C\c1ccccc1
• InChI: InChI=1S/C20H17F3N6O/c1-14(10-15-6-3-2-4-7-15)12-24-25-18(30)13-29-27-19(26-28-29)16-8-5-9-17(11-16)20(21,22)23/h2-12H,13H2,1H3,(H,25,30)/b14-10+,24-12-
• InChIKey: XHVVYUOXTWODJE-JUOPAKRKSA-N
• XLogP: 3.56
• TPSA: 85.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.39
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?

The IUPAC name of N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide (CID 9408814) is N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide.

What is the SMILES notation for N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?

The canonical SMILES for N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide is CC(/C=N\NC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)=C\c1ccccc1.

What is the InChIKey of N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?

The InChIKey is XHVVYUOXTWODJE-JUOPAKRKSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-14(10-15-6-3-2-4-7-15)12-24-25-18(30)13-29-27-19(26-28-29)16-8-5-9-17(11-16)20(21,22)23/h2-12H,13H2,1H3,(H,25,30)/b14-10+,24-12-.

What are the key properties of N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide?

N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide has a molecular weight of 414.39 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]acetamide is sourced from PubChem (CID 9408814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).