4-[[[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]cyclohexane-1-carboxylic acid

C33H24Cl2F10N4O7 — CID 146293456

About 4-[[[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]cyclohexane-1-carboxylic acid

4-[[[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]cyclohexane-1-carboxylic acid (PubChem CID 146293456) has the molecular formula C33H24Cl2F10N4O7 and a molecular weight of 849.46 g/mol. Its IUPAC name is 4-[[[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]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[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]cyclohexane-1-carboxylic acid
• PubChem CID: 146293456
• Molecular Formula: C33H24Cl2F10N4O7
• Molecular Weight: 849.46 g/mol
• Exact Mass: 848.09
• IUPAC Name: 4-[[[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]cyclohexane-1-carboxylic acid
• SMILES: N#CC1(N(COC(=O)OC2CCC(C(=O)O)CC2)C(=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/C33H24Cl2F10N4O7/c34-22-6-3-17(9-21(22)26(50)48(29(14-46)7-8-29)15-54-28(53)55-20-4-1-16(2-5-20)27(51)52)18-12-47-49(13-18)25-23(35)10-19(11-24(25)56-33(43,44)45)30(36,31(37,38)39)32(40,41)42/h3,6,9-13,16,20H,1-2,4-5,7-8,15H2,(H,51,52)
• InChIKey: OWYYNQCLDBTLMH-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 143.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.46
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-[[[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]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[[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]cyclohexane-1-carboxylic acid (CID 146293456) is 4-[[[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]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[[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]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[[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]cyclohexane-1-carboxylic acid is N#CC1(N(COC(=O)OC2CCC(C(=O)O)CC2)C(=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 4-[[[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]cyclohexane-1-carboxylic acid?

The InChIKey is OWYYNQCLDBTLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Cl2F10N4O7/c34-22-6-3-17(9-21(22)26(50)48(29(14-46)7-8-29)15-54-28(53)55-20-4-1-16(2-5-20)27(51)52)18-12-47-49(13-18)25-23(35)10-19(11-24(25)56-33(43,44)45)30(36,31(37,38)39)32(40,41)42/h3,6,9-13,16,20H,1-2,4-5,7-8,15H2,(H,51,52).

What are the key properties of 4-[[[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]cyclohexane-1-carboxylic acid?

4-[[[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]cyclohexane-1-carboxylic acid has a molecular weight of 849.46 g/mol, XLogP of 9.29, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[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]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146293456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).