4-O-tert-butyl 1-O-[2-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethyl] (E)-but-2-enedioate

C33H29ClF8N6O8 — CID 146293452

About 4-O-tert-butyl 1-O-[2-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethyl] (E)-but-2-enedioate

4-O-tert-butyl 1-O-[2-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethyl] (E)-but-2-enedioate (PubChem CID 146293452) has the molecular formula C33H29ClF8N6O8 and a molecular weight of 825.07 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[2-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethyl] (E)-but-2-enedioate.

Molecular Properties

• Compound Name: 4-O-tert-butyl 1-O-[2-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethyl] (E)-but-2-enedioate
• PubChem CID: 146293452
• Molecular Formula: C33H29ClF8N6O8
• Molecular Weight: 825.07 g/mol
• Exact Mass: 824.16
• IUPAC Name: 4-O-tert-butyl 1-O-[2-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethyl] (E)-but-2-enedioate
• SMILES: Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)N(COC(=O)OCCOC(=O)/C=C/C(=O)OC(C)(C)C)C3(C#N)CC3)c2)cn1
• InChI: InChI=1S/C33H29ClF8N6O8/c1-29(2,3)56-23(50)8-7-22(49)53-11-12-54-28(52)55-17-47(30(16-43)9-10-30)27(51)20-13-18(5-6-21(20)34)19-14-44-48(15-19)26-24(32(37,38)39)25(45-46(26)4)31(35,36)33(40,41)42/h5-8,13-15H,9-12,17H2,1-4H3/b8-7+
• InChIKey: COCZXCMKWFUFDL-BQYQJAHWSA-N
• XLogP: 6.65
• TPSA: 167.87 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.07
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[2-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethyl] (E)-but-2-enedioate?

The IUPAC name of 4-O-tert-butyl 1-O-[2-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethyl] (E)-but-2-enedioate (CID 146293452) is 4-O-tert-butyl 1-O-[2-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethyl] (E)-but-2-enedioate.

What is the SMILES notation for 4-O-tert-butyl 1-O-[2-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethyl] (E)-but-2-enedioate?

The canonical SMILES for 4-O-tert-butyl 1-O-[2-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethyl] (E)-but-2-enedioate is Cn1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1-n1cc(-c2ccc(Cl)c(C(=O)N(COC(=O)OCCOC(=O)/C=C/C(=O)OC(C)(C)C)C3(C#N)CC3)c2)cn1.

What is the InChIKey of 4-O-tert-butyl 1-O-[2-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethyl] (E)-but-2-enedioate?

The InChIKey is COCZXCMKWFUFDL-BQYQJAHWSA-N. The full InChI is InChI=1S/C33H29ClF8N6O8/c1-29(2,3)56-23(50)8-7-22(49)53-11-12-54-28(52)55-17-47(30(16-43)9-10-30)27(51)20-13-18(5-6-21(20)34)19-14-44-48(15-19)26-24(32(37,38)39)25(45-46(26)4)31(35,36)33(40,41)42/h5-8,13-15H,9-12,17H2,1-4H3/b8-7+.

What are the key properties of 4-O-tert-butyl 1-O-[2-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethyl] (E)-but-2-enedioate?

4-O-tert-butyl 1-O-[2-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethyl] (E)-but-2-enedioate has a molecular weight of 825.07 g/mol, XLogP of 6.65, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-tert-butyl 1-O-[2-[[[2-chloro-5-[1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-5-yl]pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 146293452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).