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

C34H33ClF8N6O8 — CID 175110679

IUPAC4-O-tert-butyl 1-O-[3-[[[2-chloro-5-[2-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]propyl] (E)-but-2-enedioate
SMILESCN1CC(c2ccc(Cl)c(C(=O)N(COC(=O)OCCCOC(=O)/C=C/C(=O)OC(C)(C)C)C3(C#N)CC3)c2)=CN1c1n[nH]c(C(F)(F)C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C34H33ClF8N6O8/c1-30(2,3)57-24(51)9-8-23(50)54-12-5-13-55-29(53)56-18-48(31(17-44)10-11-31)28(52)21-14-19(6-7-22(21)35)20-15-47(4)49(16-20)27-25(33(38,39)40)26(45-46-27)32(36,37)34(41,42)43/h6-9,14,16H,5,10-13,15,18H2,1-4H3,(H,45,46)/b9-8+
InChIKeyHMINBWVOELCLFD-CMDGGOBGSA-N
MW841.11 g/mol
LogP6.88
Rot. Bonds13

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

4-O-tert-butyl 1-O-[3-[[[2-chloro-5-[2-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]propyl] (E)-but-2-enedioate (PubChem CID 175110679) has the molecular formula C34H33ClF8N6O8 and a molecular weight of 841.11 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[3-[[[2-chloro-5-[2-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]propyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[3-[[[2-chloro-5-[2-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]propyl] (E)-but-2-enedioate
PubChem CID175110679
Molecular FormulaC34H33ClF8N6O8
Molecular Weight841.11 g/mol
Exact Mass840.19
IUPAC Name4-O-tert-butyl 1-O-[3-[[[2-chloro-5-[2-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]propyl] (E)-but-2-enedioate
SMILESCN1CC(c2ccc(Cl)c(C(=O)N(COC(=O)OCCCOC(=O)/C=C/C(=O)OC(C)(C)C)C3(C#N)CC3)c2)=CN1c1n[nH]c(C(F)(F)C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C34H33ClF8N6O8/c1-30(2,3)57-24(51)9-8-23(50)54-12-5-13-55-29(53)56-18-48(31(17-44)10-11-31)28(52)21-14-19(6-7-22(21)35)20-15-47(4)49(16-20)27-25(33(38,39)40)26(45-46-27)32(36,37)34(41,42)43/h6-9,14,16H,5,10-13,15,18H2,1-4H3,(H,45,46)/b9-8+
InChIKeyHMINBWVOELCLFD-CMDGGOBGSA-N
XLogP6.88
TPSA167.39 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.11
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[3-[[[2-chloro-5-[2-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]propyl] (E)-but-2-enedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[3-[[[2-chloro-5-[2-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]propyl] (E)-but-2-enedioate (CID 175110679) is 4-O-tert-butyl 1-O-[3-[[[2-chloro-5-[2-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]propyl] (E)-but-2-enedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[3-[[[2-chloro-5-[2-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]propyl] (E)-but-2-enedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[3-[[[2-chloro-5-[2-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]propyl] (E)-but-2-enedioate is CN1CC(c2ccc(Cl)c(C(=O)N(COC(=O)OCCCOC(=O)/C=C/C(=O)OC(C)(C)C)C3(C#N)CC3)c2)=CN1c1n[nH]c(C(F)(F)C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 4-O-tert-butyl 1-O-[3-[[[2-chloro-5-[2-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]propyl] (E)-but-2-enedioate?
The InChIKey is HMINBWVOELCLFD-CMDGGOBGSA-N. The full InChI is InChI=1S/C34H33ClF8N6O8/c1-30(2,3)57-24(51)9-8-23(50)54-12-5-13-55-29(53)56-18-48(31(17-44)10-11-31)28(52)21-14-19(6-7-22(21)35)20-15-47(4)49(16-20)27-25(33(38,39)40)26(45-46-27)32(36,37)34(41,42)43/h6-9,14,16H,5,10-13,15,18H2,1-4H3,(H,45,46)/b9-8+.
What are the key properties of 4-O-tert-butyl 1-O-[3-[[[2-chloro-5-[2-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]propyl] (E)-but-2-enedioate?
4-O-tert-butyl 1-O-[3-[[[2-chloro-5-[2-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]propyl] (E)-but-2-enedioate has a molecular weight of 841.11 g/mol, XLogP of 6.88, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[3-[[[2-chloro-5-[2-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-pyrazol-4-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyloxy]propyl] (E)-but-2-enedioate is sourced from PubChem (CID 175110679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).