2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone

C21H17F3N4O2 — CID 7614686

IUPAC2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)Cn2nnc3ccccc32)c(C)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H17F3N4O2/c1-13-11-17(20(29)12-27-19-6-4-3-5-18(19)25-26-27)14(2)28(13)15-7-9-16(10-8-15)30-21(22,23)24/h3-11H,12H2,1-2H3
InChIKeyPTQVIRWDVGLYNQ-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.62
Rot. Bonds5

About 2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone

2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone (PubChem CID 7614686) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone
PubChem CID7614686
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone
SMILESCc1cc(C(=O)Cn2nnc3ccccc32)c(C)n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H17F3N4O2/c1-13-11-17(20(29)12-27-19-6-4-3-5-18(19)25-26-27)14(2)28(13)15-7-9-16(10-8-15)30-21(22,23)24/h3-11H,12H2,1-2H3
InChIKeyPTQVIRWDVGLYNQ-UHFFFAOYSA-N
XLogP4.62
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethanone
CID 7504550
1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]-2-[(2-methylphenyl)methylsulfanyl]ethanone
CID 2542687
[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4617520
3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2714550
[(2S)-1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 94371599
1-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]ethanone
CID 982831
2-(benzotriazol-1-yl)-1-thiophen-2-ylethanone
CID 3700958
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate
CID 2454735
1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7263130
1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(5-phenyltetrazol-2-yl)ethanone
CID 16508151
ethyl 4-[2,5-dimethyl-3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]benzoate
CID 3427193
[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-phenoxyacetate
CID 4691048

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone (CID 7614686) is 2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone is Cc1cc(C(=O)Cn2nnc3ccccc32)c(C)n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone?
The InChIKey is PTQVIRWDVGLYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-13-11-17(20(29)12-27-19-6-4-3-5-18(19)25-26-27)14(2)28(13)15-7-9-16(10-8-15)30-21(22,23)24/h3-11H,12H2,1-2H3.
What are the key properties of 2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone?
2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone has a molecular weight of 414.39 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-[2,5-dimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 7614686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).