tert-butyl 3-[[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]azetidine-1-carboxylate

C28H33ClFN5O5 — CID 166721816

About tert-butyl 3-[[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]azetidine-1-carboxylate

tert-butyl 3-[[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]azetidine-1-carboxylate (PubChem CID 166721816) has the molecular formula C28H33ClFN5O5 and a molecular weight of 574.05 g/mol. Its IUPAC name is tert-butyl 3-[[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]azetidine-1-carboxylate
• PubChem CID: 166721816
• Molecular Formula: C28H33ClFN5O5
• Molecular Weight: 574.05 g/mol
• Exact Mass: 573.22
• IUPAC Name: tert-butyl 3-[[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(C(=O)NC(CCCCCC(=O)c2ncco2)c2[nH]c(-c3ccc(F)cc3)nc2Cl)C1
• InChI: InChI=1S/C28H33ClFN5O5/c1-28(2,3)40-27(38)35-15-18(16-35)25(37)32-20(7-5-4-6-8-21(36)26-31-13-14-39-26)22-23(29)34-24(33-22)17-9-11-19(30)12-10-17/h9-14,18,20H,4-8,15-16H2,1-3H3,(H,32,37)(H,33,34)
• InChIKey: YSDHFGUWJMRVCC-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 130.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.05
LogP ≤ 5	5.71
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 tert-butyl 3-[[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]azetidine-1-carboxylate (CID 166721816) is tert-butyl 3-[[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(=O)NC(CCCCCC(=O)c2ncco2)c2[nH]c(-c3ccc(F)cc3)nc2Cl)C1.

What is the InChIKey of tert-butyl 3-[[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]azetidine-1-carboxylate?

The InChIKey is YSDHFGUWJMRVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5O5/c1-28(2,3)40-27(38)35-15-18(16-35)25(37)32-20(7-5-4-6-8-21(36)26-31-13-14-39-26)22-23(29)34-24(33-22)17-9-11-19(30)12-10-17/h9-14,18,20H,4-8,15-16H2,1-3H3,(H,32,37)(H,33,34).

What are the key properties of tert-butyl 3-[[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]azetidine-1-carboxylate?

tert-butyl 3-[[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]azetidine-1-carboxylate has a molecular weight of 574.05 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[1-[4-chloro-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-(1,3-oxazol-2-yl)-7-oxoheptyl]carbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 166721816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).