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

C35H33FN6O4 — CID 143216312

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

[4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(fluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate (PubChem CID 143216312) has the molecular formula C35H33FN6O4 and a molecular weight of 620.69 g/mol. Its IUPAC name is [4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(fluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate.

Molecular Properties

• Compound Name: [4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(fluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate
• PubChem CID: 143216312
• Molecular Formula: C35H33FN6O4
• Molecular Weight: 620.69 g/mol
• Exact Mass: 620.25
• IUPAC Name: [4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(fluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate
• SMILES: CN(C)C(=O)c1cc(CCCC(=O)Oc2ccc(-c3nnn(C)n3)cc2)ccc1NC(=O)c1ccccc1-c1ccc(CF)cc1
• InChI: InChI=1S/C35H33FN6O4/c1-41(2)35(45)30-21-23(7-6-10-32(43)46-27-18-16-26(17-19-27)33-38-40-42(3)39-33)13-20-31(30)37-34(44)29-9-5-4-8-28(29)25-14-11-24(22-36)12-15-25/h4-5,8-9,11-21H,6-7,10,22H2,1-3H3,(H,37,44)
• InChIKey: YXMIJVIBEFJKAK-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.69
LogP ≤ 5	5.90
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-(fluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate?

The IUPAC name of [4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(fluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate (CID 143216312) is [4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(fluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate.

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

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

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

The InChIKey is YXMIJVIBEFJKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O4/c1-41(2)35(45)30-21-23(7-6-10-32(43)46-27-18-16-26(17-19-27)33-38-40-42(3)39-33)13-20-31(30)37-34(44)29-9-5-4-8-28(29)25-14-11-24(22-36)12-15-25/h4-5,8-9,11-21H,6-7,10,22H2,1-3H3,(H,37,44).

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

[4-(2-methyltetrazol-5-yl)phenyl] 4-[3-(dimethylcarbamoyl)-4-[[2-[4-(fluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate has a molecular weight of 620.69 g/mol, XLogP of 5.90, 11 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-(fluoromethyl)phenyl]benzoyl]amino]phenyl]butanoate is sourced from PubChem (CID 143216312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).