N-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethyl]-3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzamide

C25H30F3N7O5 — CID 138713728

About N-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethyl]-3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzamide

N-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethyl]-3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzamide (PubChem CID 138713728) has the molecular formula C25H30F3N7O5 and a molecular weight of 565.55 g/mol. Its IUPAC name is N-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethyl]-3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethyl]-3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzamide
• PubChem CID: 138713728
• Molecular Formula: C25H30F3N7O5
• Molecular Weight: 565.55 g/mol
• Exact Mass: 565.23
• IUPAC Name: N-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethyl]-3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzamide
• SMILES: COCC(=O)NCCOCCOCCNC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2nnn(C)n2)c1
• InChI: InChI=1S/C25H30F3N7O5/c1-35-33-23(32-34-35)20-15-17(3-8-21(20)31-19-6-4-18(5-7-19)25(26,27)28)24(37)30-10-12-40-14-13-39-11-9-29-22(36)16-38-2/h3-8,15,31H,9-14,16H2,1-2H3,(H,29,36)(H,30,37)
• InChIKey: SQGNMBQEAMLESA-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 141.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.55
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethyl]-3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzamide?

The IUPAC name of N-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethyl]-3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzamide (CID 138713728) is N-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethyl]-3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzamide.

What is the SMILES notation for N-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethyl]-3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzamide?

The canonical SMILES for N-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethyl]-3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzamide is COCC(=O)NCCOCCOCCNC(=O)c1ccc(Nc2ccc(C(F)(F)F)cc2)c(-c2nnn(C)n2)c1.

What is the InChIKey of N-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethyl]-3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzamide?

The InChIKey is SQGNMBQEAMLESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O5/c1-35-33-23(32-34-35)20-15-17(3-8-21(20)31-19-6-4-18(5-7-19)25(26,27)28)24(37)30-10-12-40-14-13-39-11-9-29-22(36)16-38-2/h3-8,15,31H,9-14,16H2,1-2H3,(H,29,36)(H,30,37).

What are the key properties of N-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethyl]-3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzamide?

N-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethyl]-3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzamide has a molecular weight of 565.55 g/mol, XLogP of 2.17, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[(2-methoxyacetyl)amino]ethoxy]ethoxy]ethyl]-3-(2-methyltetrazol-5-yl)-4-[4-(trifluoromethyl)anilino]benzamide is sourced from PubChem (CID 138713728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).