tert-butyl 4-[2-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate

C29H29F2N5O5 — CID 169230870

About tert-butyl 4-[2-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate

tert-butyl 4-[2-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (PubChem CID 169230870) has the molecular formula C29H29F2N5O5 and a molecular weight of 565.58 g/mol. Its IUPAC name is tert-butyl 4-[2-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
• PubChem CID: 169230870
• Molecular Formula: C29H29F2N5O5
• Molecular Weight: 565.58 g/mol
• Exact Mass: 565.21
• IUPAC Name: tert-butyl 4-[2-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2c(N(Cc3ccc(-c4nnc(C(F)F)o4)cc3)c3ccccc3)c(=O)c2=O)CC1
• InChI: InChI=1S/C29H29F2N5O5/c1-29(2,3)41-28(39)35-15-13-34(14-16-35)21-22(24(38)23(21)37)36(20-7-5-4-6-8-20)17-18-9-11-19(12-10-18)26-32-33-27(40-26)25(30)31/h4-12,25H,13-17H2,1-3H3
• InChIKey: CTCSEVSIFYRINE-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 109.08 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.58
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate (CID 169230870) is tert-butyl 4-[2-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2c(N(Cc3ccc(-c4nnc(C(F)F)o4)cc3)c3ccccc3)c(=O)c2=O)CC1.

What is the InChIKey of tert-butyl 4-[2-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?

The InChIKey is CTCSEVSIFYRINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O5/c1-29(2,3)41-28(39)35-15-13-34(14-16-35)21-22(24(38)23(21)37)36(20-7-5-4-6-8-20)17-18-9-11-19(12-10-18)26-32-33-27(40-26)25(30)31/h4-12,25H,13-17H2,1-3H3.

What are the key properties of tert-butyl 4-[2-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate?

tert-butyl 4-[2-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate has a molecular weight of 565.58 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]anilino]-3,4-dioxocyclobuten-1-yl]piperazine-1-carboxylate is sourced from PubChem (CID 169230870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).