tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(tetrazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate

C27H25FN6O4 — CID 86588041

About tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(tetrazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate

tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(tetrazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate (PubChem CID 86588041) has the molecular formula C27H25FN6O4 and a molecular weight of 516.53 g/mol. Its IUPAC name is tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(tetrazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(tetrazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
• PubChem CID: 86588041
• Molecular Formula: C27H25FN6O4
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.19
• IUPAC Name: tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(tetrazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2cnnn2)c1
• InChI: InChI=1S/C27H25FN6O4/c1-27(2,3)38-26(37)31-22-12-9-18(17-7-10-20(28)11-8-17)14-23(22)30-25(36)15-24(35)19-5-4-6-21(13-19)34-16-29-32-33-34/h4-14,16H,15H2,1-3H3,(H,30,36)(H,31,37)
• InChIKey: AOCHPMJRWVNMGB-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 128.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(tetrazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(tetrazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate (CID 86588041) is tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(tetrazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(tetrazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(tetrazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2cnnn2)c1.

What is the InChIKey of tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(tetrazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate?

The InChIKey is AOCHPMJRWVNMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O4/c1-27(2,3)38-26(37)31-22-12-9-18(17-7-10-20(28)11-8-17)14-23(22)30-25(36)15-24(35)19-5-4-6-21(13-19)34-16-29-32-33-34/h4-14,16H,15H2,1-3H3,(H,30,36)(H,31,37).

What are the key properties of tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(tetrazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate?

tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(tetrazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate has a molecular weight of 516.53 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(4-fluorophenyl)-2-[[3-oxo-3-[3-(tetrazol-1-yl)phenyl]propanoyl]amino]phenyl]carbamate is sourced from PubChem (CID 86588041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).