tert-butyl 4-[2-[[[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]methoxy]-2-oxoethyl]benzoate

C38H28Cl2F10N4O6 — CID 163284376

About tert-butyl 4-[2-[[[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]methoxy]-2-oxoethyl]benzoate

tert-butyl 4-[2-[[[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]methoxy]-2-oxoethyl]benzoate (PubChem CID 163284376) has the molecular formula C38H28Cl2F10N4O6 and a molecular weight of 897.55 g/mol. Its IUPAC name is tert-butyl 4-[2-[[[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]methoxy]-2-oxoethyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[[[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]methoxy]-2-oxoethyl]benzoate
• PubChem CID: 163284376
• Molecular Formula: C38H28Cl2F10N4O6
• Molecular Weight: 897.55 g/mol
• Exact Mass: 896.12
• IUPAC Name: tert-butyl 4-[2-[[[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]methoxy]-2-oxoethyl]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(CC(=O)OCNC2(C#N)CC2C(=O)c2cc(-c3cnn(-c4c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc4OC(F)(F)F)c3)ccc2Cl)cc1
• InChI: InChI=1S/C38H28Cl2F10N4O6/c1-33(2,3)60-32(57)20-6-4-19(5-7-20)10-29(55)58-18-52-34(17-51)14-25(34)31(56)24-11-21(8-9-26(24)39)22-15-53-54(16-22)30-27(40)12-23(13-28(30)59-38(48,49)50)35(41,36(42,43)44)37(45,46)47/h4-9,11-13,15-16,25,52H,10,14,18H2,1-3H3
• InChIKey: VQJJWFDJGSXAHU-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 132.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.55
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 tert-butyl 4-[2-[[[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]methoxy]-2-oxoethyl]benzoate?

The IUPAC name of tert-butyl 4-[2-[[[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]methoxy]-2-oxoethyl]benzoate (CID 163284376) is tert-butyl 4-[2-[[[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]methoxy]-2-oxoethyl]benzoate.

What is the SMILES notation for tert-butyl 4-[2-[[[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]methoxy]-2-oxoethyl]benzoate?

The canonical SMILES for tert-butyl 4-[2-[[[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]methoxy]-2-oxoethyl]benzoate is CC(C)(C)OC(=O)c1ccc(CC(=O)OCNC2(C#N)CC2C(=O)c2cc(-c3cnn(-c4c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc4OC(F)(F)F)c3)ccc2Cl)cc1.

What is the InChIKey of tert-butyl 4-[2-[[[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]methoxy]-2-oxoethyl]benzoate?

The InChIKey is VQJJWFDJGSXAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28Cl2F10N4O6/c1-33(2,3)60-32(57)20-6-4-19(5-7-20)10-29(55)58-18-52-34(17-51)14-25(34)31(56)24-11-21(8-9-26(24)39)22-15-53-54(16-22)30-27(40)12-23(13-28(30)59-38(48,49)50)35(41,36(42,43)44)37(45,46)47/h4-9,11-13,15-16,25,52H,10,14,18H2,1-3H3.

What are the key properties of tert-butyl 4-[2-[[[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]methoxy]-2-oxoethyl]benzoate?

tert-butyl 4-[2-[[[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]methoxy]-2-oxoethyl]benzoate has a molecular weight of 897.55 g/mol, XLogP of 9.79, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[[[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]methoxy]-2-oxoethyl]benzoate is sourced from PubChem (CID 163284376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).