tert-butyl N-[2-[[3-[3-(2,4-dimethylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate

C31H31FN4O4 — CID 86588044

About tert-butyl N-[2-[[3-[3-(2,4-dimethylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate

tert-butyl N-[2-[[3-[3-(2,4-dimethylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate (PubChem CID 86588044) has the molecular formula C31H31FN4O4 and a molecular weight of 542.61 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-[3-(2,4-dimethylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-[3-(2,4-dimethylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate
• PubChem CID: 86588044
• Molecular Formula: C31H31FN4O4
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.23
• IUPAC Name: tert-butyl N-[2-[[3-[3-(2,4-dimethylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate
• SMILES: Cc1cn(-c2cccc(C(=O)CC(=O)Nc3cc(-c4ccc(F)cc4)ccc3NC(=O)OC(C)(C)C)c2)c(C)n1
• InChI: InChI=1S/C31H31FN4O4/c1-19-18-36(20(2)33-19)25-8-6-7-23(15-25)28(37)17-29(38)34-27-16-22(21-9-12-24(32)13-10-21)11-14-26(27)35-30(39)40-31(3,4)5/h6-16,18H,17H2,1-5H3,(H,34,38)(H,35,39)
• InChIKey: BQGVLDCTVYVTFV-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-[[3-[3-(2,4-dimethylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[3-[3-(2,4-dimethylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate (CID 86588044) is tert-butyl N-[2-[[3-[3-(2,4-dimethylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[[3-[3-(2,4-dimethylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate is Cc1cn(-c2cccc(C(=O)CC(=O)Nc3cc(-c4ccc(F)cc4)ccc3NC(=O)OC(C)(C)C)c2)c(C)n1.

What is the InChIKey of tert-butyl N-[2-[[3-[3-(2,4-dimethylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate?

The InChIKey is BQGVLDCTVYVTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O4/c1-19-18-36(20(2)33-19)25-8-6-7-23(15-25)28(37)17-29(38)34-27-16-22(21-9-12-24(32)13-10-21)11-14-26(27)35-30(39)40-31(3,4)5/h6-16,18H,17H2,1-5H3,(H,34,38)(H,35,39).

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

tert-butyl N-[2-[[3-[3-(2,4-dimethylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate has a molecular weight of 542.61 g/mol, XLogP of 6.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-[3-(2,4-dimethylimidazol-1-yl)phenyl]-3-oxopropanoyl]amino]-4-(4-fluorophenyl)phenyl]carbamate is sourced from PubChem (CID 86588044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).