1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one

C20H20F3N3O3 — CID 158364413

IUPAC1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
SMILESCOc1cc(-n2cnc3cc(CN)ccc32)cc(OC)c1C(=O)CCC(F)(F)F
InChIInChI=1S/C20H20F3N3O3/c1-28-17-8-13(26-11-25-14-7-12(10-24)3-4-15(14)26)9-18(29-2)19(17)16(27)5-6-20(21,22)23/h3-4,7-9,11H,5-6,10,24H2,1-2H3
InChIKeyGTVUTZVEMPEWHP-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.03
Rot. Bonds7

About 1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one

1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one (PubChem CID 158364413) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is 1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
PubChem CID158364413
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC Name1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
SMILESCOc1cc(-n2cnc3cc(CN)ccc32)cc(OC)c1C(=O)CCC(F)(F)F
InChIInChI=1S/C20H20F3N3O3/c1-28-17-8-13(26-11-25-14-7-12(10-24)3-4-15(14)26)9-18(29-2)19(17)16(27)5-6-20(21,22)23/h3-4,7-9,11H,5-6,10,24H2,1-2H3
InChIKeyGTVUTZVEMPEWHP-UHFFFAOYSA-N
XLogP4.03
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one with MolForge

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Related Compounds

2-[4-[1-[3,5-dimethoxy-4-(4,4,4-trifluorobutanoyl)phenyl]benzimidazol-5-yl]piperidin-1-yl]acetonitrile
CID 167552941
1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
CID 158904532
methyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate
CID 154636374
2,6-dimethoxy-4-[5-(3-methyl-1,2,4-triazol-1-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 154636345
[4-(5,6-dimethoxybenzimidazol-1-yl)phenyl]methanamine
CID 22693579
(3S)-1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4,4,4-trifluoro-3-methylbutan-1-one
CID 158547193
4-[5-[6-(dimethylamino)-3-pyridinyl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 150717959
2,6-dimethoxy-4-[5-(1-methylimidazol-2-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 151038963
1-(4-bromo-2,6-dimethoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 158326677
1-[2,6-dimethoxy-4-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]-4-methylsulfonylbutan-1-one
CID 162190094
tert-butyl N-[[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]amino]carbamate
CID 154636333
[4-(benzimidazol-1-yl)-3-methoxyphenyl]methanamine
CID 141496623

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one (CID 158364413) is 1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one is COc1cc(-n2cnc3cc(CN)ccc32)cc(OC)c1C(=O)CCC(F)(F)F.
What is the InChIKey of 1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one?
The InChIKey is GTVUTZVEMPEWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c1-28-17-8-13(26-11-25-14-7-12(10-24)3-4-15(14)26)9-18(29-2)19(17)16(27)5-6-20(21,22)23/h3-4,7-9,11H,5-6,10,24H2,1-2H3.
What are the key properties of 1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one?
1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one has a molecular weight of 407.39 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 158364413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).