4-[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]cyclohexyl]oxy-4-oxobutanoic acid

C36H28Cl2F10N4O9 — CID 146293450

About 4-[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]cyclohexyl]oxy-4-oxobutanoic acid

4-[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]cyclohexyl]oxy-4-oxobutanoic acid (PubChem CID 146293450) has the molecular formula C36H28Cl2F10N4O9 and a molecular weight of 921.52 g/mol. Its IUPAC name is 4-[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]cyclohexyl]oxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[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]cyclohexyl]oxy-4-oxobutanoic acid
• PubChem CID: 146293450
• Molecular Formula: C36H28Cl2F10N4O9
• Molecular Weight: 921.52 g/mol
• Exact Mass: 920.11
• IUPAC Name: 4-[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]cyclohexyl]oxy-4-oxobutanoic acid
• SMILES: N#CC1(N(COC(=O)OC2CCC(OC(=O)CCC(=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/C36H28Cl2F10N4O9/c37-24-6-1-18(19-14-50-52(15-19)29-25(38)12-20(13-26(29)61-36(46,47)48)33(39,34(40,41)42)35(43,44)45)11-23(24)30(56)51(32(16-49)9-10-32)17-58-31(57)60-22-4-2-21(3-5-22)59-28(55)8-7-27(53)54/h1,6,11-15,21-22H,2-5,7-10,17H2,(H,53,54)
• InChIKey: SDKSFVCMOQLQOH-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 170.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.52
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[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]cyclohexyl]oxy-4-oxobutanoic acid?

The IUPAC name of 4-[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]cyclohexyl]oxy-4-oxobutanoic acid (CID 146293450) is 4-[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]cyclohexyl]oxy-4-oxobutanoic acid.

What is the SMILES notation for 4-[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]cyclohexyl]oxy-4-oxobutanoic acid?

The canonical SMILES for 4-[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]cyclohexyl]oxy-4-oxobutanoic acid is N#CC1(N(COC(=O)OC2CCC(OC(=O)CCC(=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-[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]cyclohexyl]oxy-4-oxobutanoic acid?

The InChIKey is SDKSFVCMOQLQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28Cl2F10N4O9/c37-24-6-1-18(19-14-50-52(15-19)29-25(38)12-20(13-26(29)61-36(46,47)48)33(39,34(40,41)42)35(43,44)45)11-23(24)30(56)51(32(16-49)9-10-32)17-58-31(57)60-22-4-2-21(3-5-22)59-28(55)8-7-27(53)54/h1,6,11-15,21-22H,2-5,7-10,17H2,(H,53,54).

What are the key properties of 4-[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]cyclohexyl]oxy-4-oxobutanoic acid?

4-[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]cyclohexyl]oxy-4-oxobutanoic acid has a molecular weight of 921.52 g/mol, XLogP of 9.36, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]cyclohexyl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 146293450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).