7-(3-chloro-1-oxidopyridin-1-ium-4-yl)-1-phenyl-5-(trifluoromethyl)benzimidazole

C19H11ClF3N3O — CID 11176764

IUPAC7-(3-chloro-1-oxidopyridin-1-ium-4-yl)-1-phenyl-5-(trifluoromethyl)benzimidazole
SMILES[O-][n+]1ccc(-c2cc(C(F)(F)F)cc3ncn(-c4ccccc4)c23)c(Cl)c1
InChIInChI=1S/C19H11ClF3N3O/c20-16-10-25(27)7-6-14(16)15-8-12(19(21,22)23)9-17-18(15)26(11-24-17)13-4-2-1-3-5-13/h1-11H
InChIKeyYCJNGMFVWUAVGW-UHFFFAOYSA-N
MW389.76 g/mol
LogP5.00
Rot. Bonds2

About 7-(3-chloro-1-oxidopyridin-1-ium-4-yl)-1-phenyl-5-(trifluoromethyl)benzimidazole

7-(3-chloro-1-oxidopyridin-1-ium-4-yl)-1-phenyl-5-(trifluoromethyl)benzimidazole (PubChem CID 11176764) has the molecular formula C19H11ClF3N3O and a molecular weight of 389.76 g/mol. Its IUPAC name is 7-(3-chloro-1-oxidopyridin-1-ium-4-yl)-1-phenyl-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name7-(3-chloro-1-oxidopyridin-1-ium-4-yl)-1-phenyl-5-(trifluoromethyl)benzimidazole
PubChem CID11176764
Molecular FormulaC19H11ClF3N3O
Molecular Weight389.76 g/mol
Exact Mass389.05
IUPAC Name7-(3-chloro-1-oxidopyridin-1-ium-4-yl)-1-phenyl-5-(trifluoromethyl)benzimidazole
SMILES[O-][n+]1ccc(-c2cc(C(F)(F)F)cc3ncn(-c4ccccc4)c23)c(Cl)c1
InChIInChI=1S/C19H11ClF3N3O/c20-16-10-25(27)7-6-14(16)15-8-12(19(21,22)23)9-17-18(15)26(11-24-17)13-4-2-1-3-5-13/h1-11H
InChIKeyYCJNGMFVWUAVGW-UHFFFAOYSA-N
XLogP5.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.76
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-1-oxidopyridin-1-ium-4-yl)-1-phenyl-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 7-(3-chloro-1-oxidopyridin-1-ium-4-yl)-1-phenyl-5-(trifluoromethyl)benzimidazole (CID 11176764) is 7-(3-chloro-1-oxidopyridin-1-ium-4-yl)-1-phenyl-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 7-(3-chloro-1-oxidopyridin-1-ium-4-yl)-1-phenyl-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 7-(3-chloro-1-oxidopyridin-1-ium-4-yl)-1-phenyl-5-(trifluoromethyl)benzimidazole is [O-][n+]1ccc(-c2cc(C(F)(F)F)cc3ncn(-c4ccccc4)c23)c(Cl)c1.
What is the InChIKey of 7-(3-chloro-1-oxidopyridin-1-ium-4-yl)-1-phenyl-5-(trifluoromethyl)benzimidazole?
The InChIKey is YCJNGMFVWUAVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O/c20-16-10-25(27)7-6-14(16)15-8-12(19(21,22)23)9-17-18(15)26(11-24-17)13-4-2-1-3-5-13/h1-11H.
What are the key properties of 7-(3-chloro-1-oxidopyridin-1-ium-4-yl)-1-phenyl-5-(trifluoromethyl)benzimidazole?
7-(3-chloro-1-oxidopyridin-1-ium-4-yl)-1-phenyl-5-(trifluoromethyl)benzimidazole has a molecular weight of 389.76 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloro-1-oxidopyridin-1-ium-4-yl)-1-phenyl-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 11176764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).