2-[3-[2-(2,4-difluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide

C22H17F2N4O2+ — CID 165417027

IUPAC2-[3-[2-(2,4-difluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide
SMILESO=C(Cn1cc[n+](CC(=O)c2ccc(F)cc2F)c1)Nc1cccc2cccnc12
InChIInChI=1S/C22H16F2N4O2/c23-16-6-7-17(18(24)11-16)20(29)12-27-9-10-28(14-27)13-21(30)26-19-5-1-3-15-4-2-8-25-22(15)19/h1-11,14H,12-13H2/p+1
InChIKeyBKAVYYILRKRLQU-UHFFFAOYSA-O
MW407.40 g/mol
LogP3.12
Rot. Bonds6

About 2-[3-[2-(2,4-difluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide

2-[3-[2-(2,4-difluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide (PubChem CID 165417027) has the molecular formula C22H17F2N4O2+ and a molecular weight of 407.40 g/mol. Its IUPAC name is 2-[3-[2-(2,4-difluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide.

Molecular Properties

Compound Name2-[3-[2-(2,4-difluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide
PubChem CID165417027
Molecular FormulaC22H17F2N4O2+
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Name2-[3-[2-(2,4-difluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide
SMILESO=C(Cn1cc[n+](CC(=O)c2ccc(F)cc2F)c1)Nc1cccc2cccnc12
InChIInChI=1S/C22H16F2N4O2/c23-16-6-7-17(18(24)11-16)20(29)12-27-9-10-28(14-27)13-21(30)26-19-5-1-3-15-4-2-8-25-22(15)19/h1-11,14H,12-13H2/p+1
InChIKeyBKAVYYILRKRLQU-UHFFFAOYSA-O
XLogP3.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-difluorophenyl)-N'-quinolin-8-ylpropanediamide
CID 108956736
2-(3-fluorophenyl)-N-quinolin-8-ylacetamide
CID 17466971
4-fluoro-2-hydroxy-N-quinolin-8-ylbenzamide
CID 46846864
2-(5-fluoro-2-methoxyphenyl)-N-quinolin-8-ylacetamide
CID 110767221
2-fluoro-N-quinolin-8-ylacetamide
CID 175257606
2-(4-fluorophenoxy)-N-quinolin-8-ylacetamide
CID 17443973
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-quinolin-8-ylacetamide
CID 8850099
2-[2-oxo-2-(quinolin-8-ylamino)ethyl]sulfanylacetic acid
CID 104569029
4-fluoro-2-(2-pyridin-2-ylphenyl)-N-quinolin-8-ylbenzamide
CID 132546150
3-(N-acetyl-3-fluoroanilino)-N-quinolin-8-ylpropanamide
CID 113132499
6-(2,4-difluoroanilino)-N-quinolin-8-ylpyridine-3-carboxamide
CID 109164851
3-fluoro-2-hydroxy-N-quinolin-8-ylbenzamide
CID 46846762

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(2,4-difluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide?
The IUPAC name of 2-[3-[2-(2,4-difluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide (CID 165417027) is 2-[3-[2-(2,4-difluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide.
What is the SMILES notation for 2-[3-[2-(2,4-difluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide?
The canonical SMILES for 2-[3-[2-(2,4-difluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide is O=C(Cn1cc[n+](CC(=O)c2ccc(F)cc2F)c1)Nc1cccc2cccnc12.
What is the InChIKey of 2-[3-[2-(2,4-difluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide?
The InChIKey is BKAVYYILRKRLQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H16F2N4O2/c23-16-6-7-17(18(24)11-16)20(29)12-27-9-10-28(14-27)13-21(30)26-19-5-1-3-15-4-2-8-25-22(15)19/h1-11,14H,12-13H2/p+1.
What are the key properties of 2-[3-[2-(2,4-difluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide?
2-[3-[2-(2,4-difluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide has a molecular weight of 407.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2,4-difluorophenyl)-2-oxoethyl]imidazol-3-ium-1-yl]-N-quinolin-8-ylacetamide is sourced from PubChem (CID 165417027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).