tert-butyl 1-[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]methoxycarbonyloxy]ethoxy-hydroxymethyl]cyclopropane-1-carboxylate

C37H32Cl2F10N4O9 — CID 153387704

About tert-butyl 1-[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]methoxycarbonyloxy]ethoxy-hydroxymethyl]cyclopropane-1-carboxylate

tert-butyl 1-[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]methoxycarbonyloxy]ethoxy-hydroxymethyl]cyclopropane-1-carboxylate (PubChem CID 153387704) has the molecular formula C37H32Cl2F10N4O9 and a molecular weight of 937.57 g/mol. Its IUPAC name is tert-butyl 1-[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]methoxycarbonyloxy]ethoxy-hydroxymethyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[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]methoxycarbonyloxy]ethoxy-hydroxymethyl]cyclopropane-1-carboxylate
• PubChem CID: 153387704
• Molecular Formula: C37H32Cl2F10N4O9
• Molecular Weight: 937.57 g/mol
• Exact Mass: 936.14
• IUPAC Name: tert-butyl 1-[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]methoxycarbonyloxy]ethoxy-hydroxymethyl]cyclopropane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)C1(C(O)OCCOC(=O)OCN(C(=O)c2cc(-c3cnn(-c4c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc4OC(F)(F)F)c3)ccc2Cl)C2(C#N)CC2)CC1
• InChI: InChI=1S/C37H32Cl2F10N4O9/c1-31(2,3)62-29(56)33(8-9-33)28(55)58-10-11-59-30(57)60-18-52(32(17-50)6-7-32)27(54)22-12-19(4-5-23(22)38)20-15-51-53(16-20)26-24(39)13-21(14-25(26)61-37(47,48)49)34(40,35(41,42)43)36(44,45)46/h4-5,12-16,28,55H,6-11,18H2,1-3H3
• InChIKey: SBKDWLNCGYTMRG-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 162.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.57
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[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]methoxycarbonyloxy]ethoxy-hydroxymethyl]cyclopropane-1-carboxylate?

The IUPAC name of tert-butyl 1-[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]methoxycarbonyloxy]ethoxy-hydroxymethyl]cyclopropane-1-carboxylate (CID 153387704) is tert-butyl 1-[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]methoxycarbonyloxy]ethoxy-hydroxymethyl]cyclopropane-1-carboxylate.

What is the SMILES notation for tert-butyl 1-[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]methoxycarbonyloxy]ethoxy-hydroxymethyl]cyclopropane-1-carboxylate?

The canonical SMILES for tert-butyl 1-[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]methoxycarbonyloxy]ethoxy-hydroxymethyl]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)C1(C(O)OCCOC(=O)OCN(C(=O)c2cc(-c3cnn(-c4c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc4OC(F)(F)F)c3)ccc2Cl)C2(C#N)CC2)CC1.

What is the InChIKey of tert-butyl 1-[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]methoxycarbonyloxy]ethoxy-hydroxymethyl]cyclopropane-1-carboxylate?

The InChIKey is SBKDWLNCGYTMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32Cl2F10N4O9/c1-31(2,3)62-29(56)33(8-9-33)28(55)58-10-11-59-30(57)60-18-52(32(17-50)6-7-32)27(54)22-12-19(4-5-23(22)38)20-15-51-53(16-20)26-24(39)13-21(14-25(26)61-37(47,48)49)34(40,35(41,42)43)36(44,45)46/h4-5,12-16,28,55H,6-11,18H2,1-3H3.

What are the key properties of tert-butyl 1-[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]methoxycarbonyloxy]ethoxy-hydroxymethyl]cyclopropane-1-carboxylate?

tert-butyl 1-[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]methoxycarbonyloxy]ethoxy-hydroxymethyl]cyclopropane-1-carboxylate has a molecular weight of 937.57 g/mol, XLogP of 9.10, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[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]methoxycarbonyloxy]ethoxy-hydroxymethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 153387704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).