1-[1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea

C30H38F2N6O4 — CID 175217736

About 1-[1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea

1-[1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea (PubChem CID 175217736) has the molecular formula C30H38F2N6O4 and a molecular weight of 584.67 g/mol. Its IUPAC name is 1-[1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea.

Molecular Properties

• Compound Name: 1-[1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea
• PubChem CID: 175217736
• Molecular Formula: C30H38F2N6O4
• Molecular Weight: 584.67 g/mol
• Exact Mass: 584.29
• IUPAC Name: 1-[1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea
• SMILES: CCOc1cc(C(C)N(CCCCc2ccccc2)C(=O)NC2(c3nn[nH]n3)CC(F)(F)C2)cc(OCC)c1C(C)=O
• InChI: InChI=1S/C30H38F2N6O4/c1-5-41-24-16-23(17-25(42-6-2)26(24)21(4)39)20(3)38(15-11-10-14-22-12-8-7-9-13-22)28(40)33-29(18-30(31,32)19-29)27-34-36-37-35-27/h7-9,12-13,16-17,20H,5-6,10-11,14-15,18-19H2,1-4H3,(H,33,40)(H,34,35,36,37)
• InChIKey: FMNXCFBVXYOZPU-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.67
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea?

The IUPAC name of 1-[1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea (CID 175217736) is 1-[1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea.

What is the SMILES notation for 1-[1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea?

The canonical SMILES for 1-[1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea is CCOc1cc(C(C)N(CCCCc2ccccc2)C(=O)NC2(c3nn[nH]n3)CC(F)(F)C2)cc(OCC)c1C(C)=O.

What is the InChIKey of 1-[1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea?

The InChIKey is FMNXCFBVXYOZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N6O4/c1-5-41-24-16-23(17-25(42-6-2)26(24)21(4)39)20(3)38(15-11-10-14-22-12-8-7-9-13-22)28(40)33-29(18-30(31,32)19-29)27-34-36-37-35-27/h7-9,12-13,16-17,20H,5-6,10-11,14-15,18-19H2,1-4H3,(H,33,40)(H,34,35,36,37).

What are the key properties of 1-[1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea?

1-[1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea has a molecular weight of 584.67 g/mol, XLogP of 5.62, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-acetyl-3,5-diethoxyphenyl)ethyl]-3-[3,3-difluoro-1-(2H-tetrazol-5-yl)cyclobutyl]-1-(4-phenylbutyl)urea is sourced from PubChem (CID 175217736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).