N-phenyl-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride

C21H21ClF3N3O — CID 12006281

IUPACN-phenyl-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride
SMILESO=C(Cn1c2[n+](c3ccc(C(F)(F)F)cc31)CCCCC2)Nc1ccccc1.[Cl-]
InChIInChI=1S/C21H20F3N3O.ClH/c22-21(23,24)15-10-11-17-18(13-15)27(20-9-5-2-6-12-26(17)20)14-19(28)25-16-7-3-1-4-8-16;/h1,3-4,7-8,10-11,13H,2,5-6,9,12,14H2;1H
InChIKeyCKINWLPITKTYNS-UHFFFAOYSA-N
MW423.87 g/mol
LogP1.32
Rot. Bonds3

About N-phenyl-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride

N-phenyl-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride (PubChem CID 12006281) has the molecular formula C21H21ClF3N3O and a molecular weight of 423.87 g/mol. Its IUPAC name is N-phenyl-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride.

Molecular Properties

Compound NameN-phenyl-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride
PubChem CID12006281
Molecular FormulaC21H21ClF3N3O
Molecular Weight423.87 g/mol
Exact Mass423.13
IUPAC NameN-phenyl-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride
SMILESO=C(Cn1c2[n+](c3ccc(C(F)(F)F)cc31)CCCCC2)Nc1ccccc1.[Cl-]
InChIInChI=1S/C21H20F3N3O.ClH/c22-21(23,24)15-10-11-17-18(13-15)27(20-9-5-2-6-12-26(17)20)14-19(28)25-16-7-3-1-4-8-16;/h1,3-4,7-8,10-11,13H,2,5-6,9,12,14H2;1H
InChIKeyCKINWLPITKTYNS-UHFFFAOYSA-N
XLogP1.32
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-butylphenyl)-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride
CID 18774646
5-benzyl-3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium
CID 2386120
2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 770706
2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]pyrazole-3-carboxylic acid
CID 19482774
2-(4-phenylpiperazin-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1051921
6-oxo-1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-phenyl-4,5-dihydropyridazine-3-carboxamide
CID 53157447
N'-[3-(trifluoromethyl)phenyl]-N-[4-(trifluoromethyl)phenyl]propanediamide
CID 108956063
2-(2-cyclopropylbenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17028781
2-(2-oxo-1,3-benzothiazol-3-yl)-N-phenylacetamide
CID 705122
2-(azepan-1-ium-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8895949
2-[2-[(E)-2-phenylethenyl]benzimidazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17031747
2-(5-fluoro-2-oxo-3H-benzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 113195462

Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride?
The IUPAC name of N-phenyl-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride (CID 12006281) is N-phenyl-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride.
What is the SMILES notation for N-phenyl-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride?
The canonical SMILES for N-phenyl-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride is O=C(Cn1c2[n+](c3ccc(C(F)(F)F)cc31)CCCCC2)Nc1ccccc1.[Cl-].
What is the InChIKey of N-phenyl-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride?
The InChIKey is CKINWLPITKTYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O.ClH/c22-21(23,24)15-10-11-17-18(13-15)27(20-9-5-2-6-12-26(17)20)14-19(28)25-16-7-3-1-4-8-16;/h1,3-4,7-8,10-11,13H,2,5-6,9,12,14H2;1H.
What are the key properties of N-phenyl-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride?
N-phenyl-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride has a molecular weight of 423.87 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[3-(trifluoromethyl)-7,8,9,10-tetrahydro-6H-azepino[1,2-a]benzimidazol-11-ium-5-yl]acetamide chloride is sourced from PubChem (CID 12006281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).