N-(2,5-dimethylphenyl)-2-[2-(trifluoromethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl]acetamide

C21H20F3N3O3 — CID 18525483

IUPACN-(2,5-dimethylphenyl)-2-[2-(trifluoromethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl]acetamide
SMILESCc1ccc(C)c(NC(=O)Cn2c(C(F)(F)F)nc3cc4c(cc32)OCCCO4)c1
InChIInChI=1S/C21H20F3N3O3/c1-12-4-5-13(2)14(8-12)25-19(28)11-27-16-10-18-17(29-6-3-7-30-18)9-15(16)26-20(27)21(22,23)24/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,25,28)
InChIKeyGGERQNWCHQTUEZ-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.47
Rot. Bonds3

About N-(2,5-dimethylphenyl)-2-[2-(trifluoromethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl]acetamide

N-(2,5-dimethylphenyl)-2-[2-(trifluoromethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl]acetamide (PubChem CID 18525483) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[2-(trifluoromethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[2-(trifluoromethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl]acetamide
PubChem CID18525483
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC NameN-(2,5-dimethylphenyl)-2-[2-(trifluoromethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl]acetamide
SMILESCc1ccc(C)c(NC(=O)Cn2c(C(F)(F)F)nc3cc4c(cc32)OCCCO4)c1
InChIInChI=1S/C21H20F3N3O3/c1-12-4-5-13(2)14(8-12)25-19(28)11-27-16-10-18-17(29-6-3-7-30-18)9-15(16)26-20(27)21(22,23)24/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,25,28)
InChIKeyGGERQNWCHQTUEZ-UHFFFAOYSA-N
XLogP4.47
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-[2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]acetamide
CID 95062313
N-(3,4-dimethylphenyl)-2-(2-methyl-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl)acetamide
CID 18525475
N-(2-fluoro-5-methylphenyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 40723406
3-[5-(diethylsulfamoyl)-2-(trifluoromethyl)benzimidazol-1-yl]-N-(2,5-dimethylphenyl)propanamide
CID 46320673
3-[2-(4-methylphenoxy)ethyl]-2-(trifluoromethyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazole
CID 53048973
N-[(E)-(2,4-dimethylphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 42996927
N-(2,5-dimethylphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901854
N-(2,5-dimethylphenyl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914656
N-[3-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]oxolane-2-carboxamide
CID 17031223
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9479956
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetohydrazide
CID 27568841
N-methyl-N-[(3-methyloxetan-3-yl)methyl]-2-[6-methyl-2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 46980036

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[2-(trifluoromethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl]acetamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[2-(trifluoromethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl]acetamide (CID 18525483) is N-(2,5-dimethylphenyl)-2-[2-(trifluoromethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl]acetamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[2-(trifluoromethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl]acetamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[2-(trifluoromethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl]acetamide is Cc1ccc(C)c(NC(=O)Cn2c(C(F)(F)F)nc3cc4c(cc32)OCCCO4)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[2-(trifluoromethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl]acetamide?
The InChIKey is GGERQNWCHQTUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-12-4-5-13(2)14(8-12)25-19(28)11-27-16-10-18-17(29-6-3-7-30-18)9-15(16)26-20(27)21(22,23)24/h4-5,8-10H,3,6-7,11H2,1-2H3,(H,25,28).
What are the key properties of N-(2,5-dimethylphenyl)-2-[2-(trifluoromethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl]acetamide?
N-(2,5-dimethylphenyl)-2-[2-(trifluoromethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl]acetamide has a molecular weight of 419.40 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[2-(trifluoromethyl)-7,8-dihydro-6H-[1,4]dioxepino[2,3-f]benzimidazol-3-yl]acetamide is sourced from PubChem (CID 18525483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).