[4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate

C35H31F3N6O4 — CID 11614423

About [4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate

[4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate (PubChem CID 11614423) has the molecular formula C35H31F3N6O4 and a molecular weight of 656.67 g/mol. Its IUPAC name is [4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate.

Molecular Properties

• Compound Name: [4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate
• PubChem CID: 11614423
• Molecular Formula: C35H31F3N6O4
• Molecular Weight: 656.67 g/mol
• Exact Mass: 656.24
• IUPAC Name: [4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate
• SMILES: CN(C)C(=O)c1cc(CCCC(=O)Oc2ccc(-c3nnn(C)n3)cc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C35H31F3N6O4/c1-43(2)34(47)29-21-22(7-6-10-31(45)48-26-18-14-24(15-19-26)32-40-42-44(3)41-32)11-20-30(29)39-33(46)28-9-5-4-8-27(28)23-12-16-25(17-13-23)35(36,37)38/h4-5,8-9,11-21H,6-7,10H2,1-3H3,(H,39,46)
• InChIKey: FFPROSJXTXEIOS-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.67
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?

The IUPAC name of [4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate (CID 11614423) is [4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate.

What is the SMILES notation for [4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?

The canonical SMILES for [4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate is CN(C)C(=O)c1cc(CCCC(=O)Oc2ccc(-c3nnn(C)n3)cc2)ccc1NC(=O)c1ccccc1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of [4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?

The InChIKey is FFPROSJXTXEIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N6O4/c1-43(2)34(47)29-21-22(7-6-10-31(45)48-26-18-14-24(15-19-26)32-40-42-44(3)41-32)11-20-30(29)39-33(46)28-9-5-4-8-27(28)23-12-16-25(17-13-23)35(36,37)38/h4-5,8-9,11-21H,6-7,10H2,1-3H3,(H,39,46).

What are the key properties of [4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?

[4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate has a molecular weight of 656.67 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate is sourced from PubChem (CID 11614423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).