tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl]azetidine-1-carboxylate;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylazetidine-3-carboxamide;hydrochloride

C45H43ClF6N8O6 — CID 157408286

About tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl]azetidine-1-carboxylate;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylazetidine-3-carboxamide;hydrochloride

tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl]azetidine-1-carboxylate;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylazetidine-3-carboxamide;hydrochloride (PubChem CID 157408286) has the molecular formula C45H43ClF6N8O6 and a molecular weight of 941.33 g/mol. Its IUPAC name is tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl]azetidine-1-carboxylate;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylazetidine-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl]azetidine-1-carboxylate;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylazetidine-3-carboxamide;hydrochloride
• PubChem CID: 157408286
• Molecular Formula: C45H43ClF6N8O6
• Molecular Weight: 941.33 g/mol
• Exact Mass: 940.29
• IUPAC Name: tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl]azetidine-1-carboxylate;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylazetidine-3-carboxamide;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CC(C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2ccccc2)C1.Cl.O=C(C1CNC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1
• InChI: InChI=1S/C25H25F3N4O4.C20H17F3N4O2.ClH/c1-25(2,3)36-24(34)31-12-17(13-31)23(33)32(18-7-5-4-6-8-18)14-16-10-9-15(11-19(16)26)21-29-30-22(35-21)20(27)28;21-16-8-12(18-25-26-19(29-18)17(22)23)6-7-13(16)11-27(15-4-2-1-3-5-15)20(28)14-9-24-10-14;/h4-11,17,20H,12-14H2,1-3H3;1-8,14,17,24H,9-11H2;1H
• InChIKey: XFNSEKLNMNFXAT-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 160.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.33
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl]azetidine-1-carboxylate;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylazetidine-3-carboxamide;hydrochloride?

The IUPAC name of tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl]azetidine-1-carboxylate;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylazetidine-3-carboxamide;hydrochloride (CID 157408286) is tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl]azetidine-1-carboxylate;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylazetidine-3-carboxamide;hydrochloride.

What is the SMILES notation for tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl]azetidine-1-carboxylate;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylazetidine-3-carboxamide;hydrochloride?

The canonical SMILES for tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl]azetidine-1-carboxylate;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylazetidine-3-carboxamide;hydrochloride is CC(C)(C)OC(=O)N1CC(C(=O)N(Cc2ccc(-c3nnc(C(F)F)o3)cc2F)c2ccccc2)C1.Cl.O=C(C1CNC1)N(Cc1ccc(-c2nnc(C(F)F)o2)cc1F)c1ccccc1.

What is the InChIKey of tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl]azetidine-1-carboxylate;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylazetidine-3-carboxamide;hydrochloride?

The InChIKey is XFNSEKLNMNFXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4.C20H17F3N4O2.ClH/c1-25(2,3)36-24(34)31-12-17(13-31)23(33)32(18-7-5-4-6-8-18)14-16-10-9-15(11-19(16)26)21-29-30-22(35-21)20(27)28;21-16-8-12(18-25-26-19(29-18)17(22)23)6-7-13(16)11-27(15-4-2-1-3-5-15)20(28)14-9-24-10-14;/h4-11,17,20H,12-14H2,1-3H3;1-8,14,17,24H,9-11H2;1H.

What are the key properties of tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl]azetidine-1-carboxylate;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylazetidine-3-carboxamide;hydrochloride?

tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl]azetidine-1-carboxylate;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylazetidine-3-carboxamide;hydrochloride has a molecular weight of 941.33 g/mol, XLogP of 9.20, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl-phenylcarbamoyl]azetidine-1-carboxylate;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-phenylazetidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 157408286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).