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

C34H28Cl2F10N4O7 — CID 175106611

IUPAC6-[[[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
SMILESCC(C)(CCCC(=O)O)COC(=O)OCN(C(=O)c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)(F)F)c2)ccc1Cl)C1(C#N)CC1
InChIInChI=1S/C34H28Cl2F10N4O7/c1-29(2,7-3-4-25(51)52)16-55-28(54)56-17-49(30(15-47)8-9-30)27(53)21-10-18(5-6-22(21)35)19-13-48-50(14-19)26-23(36)11-20(12-24(26)57-34(44,45)46)31(37,32(38,39)40)33(41,42)43/h5-6,10-14H,3-4,7-9,16-17H2,1-2H3,(H,51,52)
InChIKeyWDTLUOVPJHBZES-UHFFFAOYSA-N
MW865.50 g/mol
LogP9.92
Rot. Bonds14

About 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

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 (PubChem CID 175106611) has the molecular formula C34H28Cl2F10N4O7 and a molecular weight of 865.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[[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
PubChem CID175106611
Molecular FormulaC34H28Cl2F10N4O7
Molecular Weight865.50 g/mol
Exact Mass864.12
IUPAC Name6-[[[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
SMILESCC(C)(CCCC(=O)O)COC(=O)OCN(C(=O)c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)(F)F)c2)ccc1Cl)C1(C#N)CC1
InChIInChI=1S/C34H28Cl2F10N4O7/c1-29(2,7-3-4-25(51)52)16-55-28(54)56-17-49(30(15-47)8-9-30)27(53)21-10-18(5-6-22(21)35)19-13-48-50(14-19)26-23(36)11-20(12-24(26)57-34(44,45)46)31(37,32(38,39)40)33(41,42)43/h5-6,10-14H,3-4,7-9,16-17H2,1-2H3,(H,51,52)
InChIKeyWDTLUOVPJHBZES-UHFFFAOYSA-N
XLogP9.92
TPSA143.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.50
LogP ≤ 59.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CCCC(=O)O)COC(=O)OCN(C(=O)c1cc(-c2cnn(-c3c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)(F)F)c2)ccc1Cl)C1(C#N)CC1.
What is the InChIKey of 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?
The InChIKey is WDTLUOVPJHBZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28Cl2F10N4O7/c1-29(2,7-3-4-25(51)52)16-55-28(54)56-17-49(30(15-47)8-9-30)27(53)21-10-18(5-6-22(21)35)19-13-48-50(14-19)26-23(36)11-20(12-24(26)57-34(44,45)46)31(37,32(38,39)40)33(41,42)43/h5-6,10-14H,3-4,7-9,16-17H2,1-2H3,(H,51,52).
What are the key properties of 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?
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 has a molecular weight of 865.50 g/mol, XLogP of 9.92, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175106611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).