[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] (E)-4,4-dihydroxybut-2-enoate

C36H28Cl2F10N4O9 — CID 162614439

IUPAC[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] (E)-4,4-dihydroxybut-2-enoate
SMILESN#CC1(N(COC(=O)OC2CCC(OC(=O)/C=C/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
InChIInChI=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/h1,6-8,11-15,21-22,27,53-54H,2-5,9-10,17H2/b8-7+
InChIKeyRTZZDUWWVQYTDF-BQYQJAHWSA-N
MW921.52 g/mol
LogP8.36
Rot. Bonds12

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]cyclohexyl] (E)-4,4-dihydroxybut-2-enoate

[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] (E)-4,4-dihydroxybut-2-enoate (PubChem CID 162614439) has the molecular formula C36H28Cl2F10N4O9 and a molecular weight of 921.52 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]cyclohexyl] (E)-4,4-dihydroxybut-2-enoate.

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]cyclohexyl] (E)-4,4-dihydroxybut-2-enoate
PubChem CID162614439
Molecular FormulaC36H28Cl2F10N4O9
Molecular Weight921.52 g/mol
Exact Mass920.11
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]cyclohexyl] (E)-4,4-dihydroxybut-2-enoate
SMILESN#CC1(N(COC(=O)OC2CCC(OC(=O)/C=C/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
InChIInChI=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/h1,6-8,11-15,21-22,27,53-54H,2-5,9-10,17H2/b8-7+
InChIKeyRTZZDUWWVQYTDF-BQYQJAHWSA-N
XLogP8.36
TPSA173.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.52
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [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] (E)-4,4-dihydroxybut-2-enoate with MolForge

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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]cyclohexyl] (E)-4,4-dihydroxybut-2-enoate?
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]cyclohexyl] (E)-4,4-dihydroxybut-2-enoate (CID 162614439) 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]cyclohexyl] (E)-4,4-dihydroxybut-2-enoate.
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]cyclohexyl] (E)-4,4-dihydroxybut-2-enoate?
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]cyclohexyl] (E)-4,4-dihydroxybut-2-enoate is N#CC1(N(COC(=O)OC2CCC(OC(=O)/C=C/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]cyclohexyl] (E)-4,4-dihydroxybut-2-enoate?
The InChIKey is RTZZDUWWVQYTDF-BQYQJAHWSA-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/h1,6-8,11-15,21-22,27,53-54H,2-5,9-10,17H2/b8-7+.
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]cyclohexyl] (E)-4,4-dihydroxybut-2-enoate?
[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] (E)-4,4-dihydroxybut-2-enoate has a molecular weight of 921.52 g/mol, XLogP of 8.36, 12 rotatable bonds, 2 hydrogen bond donors, and 12 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]cyclohexyl] (E)-4,4-dihydroxybut-2-enoate is sourced from PubChem (CID 162614439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).