4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-[2-(trifluoromethyl)cyclopropyl]butyl]benzoic acid

C27H20ClF6NO5 — CID 158113890

IUPAC4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-[2-(trifluoromethyl)cyclopropyl]butyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)C(CC2CC2C(F)(F)F)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C27H20ClF6NO5/c28-19-6-8-22(40-26(30)31)23(24(19)29)15-5-7-20(35(39)12-15)17(10-16-11-18(16)27(32,33)34)21(36)9-13-1-3-14(4-2-13)25(37)38/h1-8,12,16-18,26H,9-11H2,(H,37,38)
InChIKeyFQTOGYRRHJOYJH-UHFFFAOYSA-N
MW587.90 g/mol
LogP6.56
Rot. Bonds10

About 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-[2-(trifluoromethyl)cyclopropyl]butyl]benzoic acid

4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-[2-(trifluoromethyl)cyclopropyl]butyl]benzoic acid (PubChem CID 158113890) has the molecular formula C27H20ClF6NO5 and a molecular weight of 587.90 g/mol. Its IUPAC name is 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-[2-(trifluoromethyl)cyclopropyl]butyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-[2-(trifluoromethyl)cyclopropyl]butyl]benzoic acid
PubChem CID158113890
Molecular FormulaC27H20ClF6NO5
Molecular Weight587.90 g/mol
Exact Mass587.09
IUPAC Name4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-[2-(trifluoromethyl)cyclopropyl]butyl]benzoic acid
SMILESO=C(O)c1ccc(CC(=O)C(CC2CC2C(F)(F)F)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C27H20ClF6NO5/c28-19-6-8-22(40-26(30)31)23(24(19)29)15-5-7-20(35(39)12-15)17(10-16-11-18(16)27(32,33)34)21(36)9-13-1-3-14(4-2-13)25(37)38/h1-8,12,16-18,26H,9-11H2,(H,37,38)
InChIKeyFQTOGYRRHJOYJH-UHFFFAOYSA-N
XLogP6.56
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.90
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-[2-(trifluoromethyl)cyclopropyl]butyl]benzoic acid with MolForge

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Related Compounds

3-(3-(2-(Benzyloxy)-5-chlorophenyl)pyridin-2-yl)benzoic acid
CID 11235389
3-(3-(2-(Benzyloxy)-5-chlorophenyl)pyridin-4-yl)benzoic acid
CID 11464169
5-(2-(2-(4-Fluorobenzyloxy)-5-chlorophenyl)cyclopent-1-enyl)-2-methylnicotinic acid
CID 44430775
US10143681, Example 18
CID 134261903
US10143681, Example 55
CID 134261917
US10143681, Example 14
CID 134261968
2-(1-((4-Carboxyphenyl)amino)-3-((1r,4r)-4-hydroxy-4-methylcyclohexyl)-1-oxopropan-2-yl)-5-(3-chloro-6-(difluoromethoxy)-2-fluorophenyl)pyridine 1-oxide
CID 134261970
US10143681, Example 100
CID 134262025
2-(1-((4-Carboxyphenyl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-5-(3-chloro-6-(difluoromethoxy)-2-fluorophenyl)-4-methoxypyridine 1-oxide
CID 134262031
US10143681, Example 56
CID 134262045
US10143681, Example 103
CID 134262078
US10143681, Example 35
CID 134262099

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-[2-(trifluoromethyl)cyclopropyl]butyl]benzoic acid?
The IUPAC name of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-[2-(trifluoromethyl)cyclopropyl]butyl]benzoic acid (CID 158113890) is 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-[2-(trifluoromethyl)cyclopropyl]butyl]benzoic acid.
What is the SMILES notation for 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-[2-(trifluoromethyl)cyclopropyl]butyl]benzoic acid?
The canonical SMILES for 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-[2-(trifluoromethyl)cyclopropyl]butyl]benzoic acid is O=C(O)c1ccc(CC(=O)C(CC2CC2C(F)(F)F)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.
What is the InChIKey of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-[2-(trifluoromethyl)cyclopropyl]butyl]benzoic acid?
The InChIKey is FQTOGYRRHJOYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF6NO5/c28-19-6-8-22(40-26(30)31)23(24(19)29)15-5-7-20(35(39)12-15)17(10-16-11-18(16)27(32,33)34)21(36)9-13-1-3-14(4-2-13)25(37)38/h1-8,12,16-18,26H,9-11H2,(H,37,38).
What are the key properties of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-[2-(trifluoromethyl)cyclopropyl]butyl]benzoic acid?
4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-[2-(trifluoromethyl)cyclopropyl]butyl]benzoic acid has a molecular weight of 587.90 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-2-oxo-4-[2-(trifluoromethyl)cyclopropyl]butyl]benzoic acid is sourced from PubChem (CID 158113890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).