ditert-butyl 2-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrazol-4-yl]phenyl]iminoimidazolidine-1,3-dicarboxylate

C32H35F2N7O5 — CID 162722360

About ditert-butyl 2-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrazol-4-yl]phenyl]iminoimidazolidine-1,3-dicarboxylate

ditert-butyl 2-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrazol-4-yl]phenyl]iminoimidazolidine-1,3-dicarboxylate (PubChem CID 162722360) has the molecular formula C32H35F2N7O5 and a molecular weight of 635.67 g/mol. Its IUPAC name is ditert-butyl 2-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrazol-4-yl]phenyl]iminoimidazolidine-1,3-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl 2-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrazol-4-yl]phenyl]iminoimidazolidine-1,3-dicarboxylate
• PubChem CID: 162722360
• Molecular Formula: C32H35F2N7O5
• Molecular Weight: 635.67 g/mol
• Exact Mass: 635.27
• IUPAC Name: ditert-butyl 2-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrazol-4-yl]phenyl]iminoimidazolidine-1,3-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C1=Nc1ccc(-c2cnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)c2)cc1
• InChI: InChI=1S/C32H35F2N7O5/c1-31(2,3)45-29(42)40-15-16-41(30(43)46-32(4,5)6)28(40)36-24-13-11-21(12-14-24)23-17-35-39(19-23)18-20-7-9-22(10-8-20)26-37-38-27(44-26)25(33)34/h7-14,17,19,25H,15-16,18H2,1-6H3
• InChIKey: GXPRJYQUKZMGIV-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 128.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.67
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrazol-4-yl]phenyl]iminoimidazolidine-1,3-dicarboxylate?

The IUPAC name of ditert-butyl 2-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrazol-4-yl]phenyl]iminoimidazolidine-1,3-dicarboxylate (CID 162722360) is ditert-butyl 2-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrazol-4-yl]phenyl]iminoimidazolidine-1,3-dicarboxylate.

What is the SMILES notation for ditert-butyl 2-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrazol-4-yl]phenyl]iminoimidazolidine-1,3-dicarboxylate?

The canonical SMILES for ditert-butyl 2-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrazol-4-yl]phenyl]iminoimidazolidine-1,3-dicarboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)OC(C)(C)C)C1=Nc1ccc(-c2cnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)c2)cc1.

What is the InChIKey of ditert-butyl 2-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrazol-4-yl]phenyl]iminoimidazolidine-1,3-dicarboxylate?

The InChIKey is GXPRJYQUKZMGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2N7O5/c1-31(2,3)45-29(42)40-15-16-41(30(43)46-32(4,5)6)28(40)36-24-13-11-21(12-14-24)23-17-35-39(19-23)18-20-7-9-22(10-8-20)26-37-38-27(44-26)25(33)34/h7-14,17,19,25H,15-16,18H2,1-6H3.

What are the key properties of ditert-butyl 2-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrazol-4-yl]phenyl]iminoimidazolidine-1,3-dicarboxylate?

ditert-butyl 2-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrazol-4-yl]phenyl]iminoimidazolidine-1,3-dicarboxylate has a molecular weight of 635.67 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrazol-4-yl]phenyl]iminoimidazolidine-1,3-dicarboxylate is sourced from PubChem (CID 162722360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).