bis[[tert-butyl-[2-[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-1-cyanocyclopropyl]amino]methyl] carbonate

C59H42Cl4F20N8O7 — CID 165388750

About bis[[tert-butyl-[2-[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-1-cyanocyclopropyl]amino]methyl] carbonate

bis[[tert-butyl-[2-[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-1-cyanocyclopropyl]amino]methyl] carbonate (PubChem CID 165388750) has the molecular formula C59H42Cl4F20N8O7 and a molecular weight of 1496.81 g/mol. Its IUPAC name is bis[[tert-butyl-[2-[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-1-cyanocyclopropyl]amino]methyl] carbonate.

Molecular Properties

• Compound Name: bis[[tert-butyl-[2-[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-1-cyanocyclopropyl]amino]methyl] carbonate
• PubChem CID: 165388750
• Molecular Formula: C59H42Cl4F20N8O7
• Molecular Weight: 1496.81 g/mol
• Exact Mass: 1494.16
• IUPAC Name: bis[[tert-butyl-[2-[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-1-cyanocyclopropyl]amino]methyl] carbonate
• SMILES: CC(C)(C)N(COC(=O)OCN(C(C)(C)C)C1(C#N)CC1C(=O)c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)(F)F)c2)ccc1Cl)C1(C#N)CC1C(=O)c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)(F)F)c2)ccc1Cl
• InChI: InChI=1S/C59H42Cl4F20N8O7/c1-48(2,3)90(50(23-84)17-35(50)45(92)33-11-27(7-9-37(33)60)29-19-86-88(21-29)43-39(62)13-31(15-41(43)97-58(78,79)80)52(64,54(66,67)68)55(69,70)71)25-95-47(94)96-26-91(49(4,5)6)51(24-85)18-36(51)46(93)34-12-28(8-10-38(34)61)30-20-87-89(22-30)44-40(63)14-32(16-42(44)98-59(81,82)83)53(65,56(72,73)74)57(75,76)77/h7-16,19-22,35-36H,17-18,25-26H2,1-6H3
• InChIKey: RRZBVVXFMITFAU-UHFFFAOYSA-N
• XLogP: 18.28
• TPSA: 177.83 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1496.81
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[[tert-butyl-[2-[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-1-cyanocyclopropyl]amino]methyl] carbonate?

The IUPAC name of bis[[tert-butyl-[2-[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-1-cyanocyclopropyl]amino]methyl] carbonate (CID 165388750) is bis[[tert-butyl-[2-[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-1-cyanocyclopropyl]amino]methyl] carbonate.

What is the SMILES notation for bis[[tert-butyl-[2-[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-1-cyanocyclopropyl]amino]methyl] carbonate?

The canonical SMILES for bis[[tert-butyl-[2-[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-1-cyanocyclopropyl]amino]methyl] carbonate is CC(C)(C)N(COC(=O)OCN(C(C)(C)C)C1(C#N)CC1C(=O)c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)(F)F)c2)ccc1Cl)C1(C#N)CC1C(=O)c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)(F)F)c2)ccc1Cl.

What is the InChIKey of bis[[tert-butyl-[2-[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-1-cyanocyclopropyl]amino]methyl] carbonate?

The InChIKey is RRZBVVXFMITFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42Cl4F20N8O7/c1-48(2,3)90(50(23-84)17-35(50)45(92)33-11-27(7-9-37(33)60)29-19-86-88(21-29)43-39(62)13-31(15-41(43)97-58(78,79)80)52(64,54(66,67)68)55(69,70)71)25-95-47(94)96-26-91(49(4,5)6)51(24-85)18-36(51)46(93)34-12-28(8-10-38(34)61)30-20-87-89(22-30)44-40(63)14-32(16-42(44)98-59(81,82)83)53(65,56(72,73)74)57(75,76)77/h7-16,19-22,35-36H,17-18,25-26H2,1-6H3.

What are the key properties of bis[[tert-butyl-[2-[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-1-cyanocyclopropyl]amino]methyl] carbonate?

bis[[tert-butyl-[2-[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-1-cyanocyclopropyl]amino]methyl] carbonate has a molecular weight of 1496.81 g/mol, XLogP of 18.28, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[tert-butyl-[2-[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoyl]-1-cyanocyclopropyl]amino]methyl] carbonate is sourced from PubChem (CID 165388750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).