4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyl]benzoic acid

C34H19Cl2F10N3O6 — CID 165165714

IUPAC4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyl]benzoic acid
SMILESN#CC1(N(COC(=O)c2ccc(C(=O)O)cc2)C(=O)c2cc(-c3ccn(-c4c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc4OC(F)(F)F)c3)ccc2Cl)CC1
InChIInChI=1S/C34H19Cl2F10N3O6/c35-23-6-5-19(11-22(23)27(50)49(30(15-47)8-9-30)16-54-29(53)18-3-1-17(2-4-18)28(51)52)20-7-10-48(14-20)26-24(36)12-21(13-25(26)55-34(44,45)46)31(37,32(38,39)40)33(41,42)43/h1-7,10-14H,8-9,16H2,(H,51,52)
InChIKeyIDMWTOCUZSZYMB-UHFFFAOYSA-N
MW826.43 g/mol
LogP9.65
Rot. Bonds10

About 4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyl]benzoic acid

4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyl]benzoic acid (PubChem CID 165165714) has the molecular formula C34H19Cl2F10N3O6 and a molecular weight of 826.43 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]pyrrol-3-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyl]benzoic acid
PubChem CID165165714
Molecular FormulaC34H19Cl2F10N3O6
Molecular Weight826.43 g/mol
Exact Mass825.05
IUPAC Name4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyl]benzoic acid
SMILESN#CC1(N(COC(=O)c2ccc(C(=O)O)cc2)C(=O)c2cc(-c3ccn(-c4c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc4OC(F)(F)F)c3)ccc2Cl)CC1
InChIInChI=1S/C34H19Cl2F10N3O6/c35-23-6-5-19(11-22(23)27(50)49(30(15-47)8-9-30)16-54-29(53)18-3-1-17(2-4-18)28(51)52)20-7-10-48(14-20)26-24(36)12-21(13-25(26)55-34(44,45)46)31(37,32(38,39)40)33(41,42)43/h1-7,10-14H,8-9,16H2,(H,51,52)
InChIKeyIDMWTOCUZSZYMB-UHFFFAOYSA-N
XLogP9.65
TPSA121.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.43
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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]pyrrol-3-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyl]benzoic acid with MolForge

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Related Compounds

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]methoxy]-4-oxobutanoic acid
CID 155796468
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
5-[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]-5-oxopentanoic acid
CID 146293446
6-[[[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]-5,5-dimethylhexanoic acid
CID 175106611
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
5-[[1-[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]phenyl]ethenyl-(1-cyanocyclopropyl)amino]methoxy]-5-oxopentanoic acid
CID 167558515
2-methylbutan-2-yl 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]butanoate
CID 146293445
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
[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
2-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrazol-4-yl]-N-(1-cyanocyclopropyl)-N-(hydroxymethyl)benzamide
CID 175736562
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
bis[[tert-butyl-[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]methyl] carbonate
CID 165388750

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]pyrrol-3-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyl]benzoic 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]pyrrol-3-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyl]benzoic acid (CID 165165714) is 4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyl]benzoic 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]pyrrol-3-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyl]benzoic 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]pyrrol-3-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyl]benzoic acid is N#CC1(N(COC(=O)c2ccc(C(=O)O)cc2)C(=O)c2cc(-c3ccn(-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]pyrrol-3-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyl]benzoic acid?
The InChIKey is IDMWTOCUZSZYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19Cl2F10N3O6/c35-23-6-5-19(11-22(23)27(50)49(30(15-47)8-9-30)16-54-29(53)18-3-1-17(2-4-18)28(51)52)20-7-10-48(14-20)26-24(36)12-21(13-25(26)55-34(44,45)46)31(37,32(38,39)40)33(41,42)43/h1-7,10-14H,8-9,16H2,(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]pyrrol-3-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyl]benzoic acid?
4-[[[2-chloro-5-[1-[2-chloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyl]benzoic acid has a molecular weight of 826.43 g/mol, XLogP of 9.65, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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]pyrrol-3-yl]benzoyl]-(1-cyanocyclopropyl)amino]methoxycarbonyl]benzoic acid is sourced from PubChem (CID 165165714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).