methyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate

C20H18F3N3O5 — CID 154636374

IUPACmethyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)ncn2-c1cc(OC)c(C(=O)NCC(F)(F)F)c(OC)c1
InChIInChI=1S/C20H18F3N3O5/c1-29-15-7-12(8-16(30-2)17(15)18(27)24-9-20(21,22)23)26-10-25-13-6-11(19(28)31-3)4-5-14(13)26/h4-8,10H,9H2,1-3H3,(H,24,27)
InChIKeyOFEDXDGXIADCNR-UHFFFAOYSA-N
MW437.37 g/mol
LogP3.12
Rot. Bonds6

About methyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate

methyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate (PubChem CID 154636374) has the molecular formula C20H18F3N3O5 and a molecular weight of 437.37 g/mol. Its IUPAC name is methyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate
PubChem CID154636374
Molecular FormulaC20H18F3N3O5
Molecular Weight437.37 g/mol
Exact Mass437.12
IUPAC Namemethyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)ncn2-c1cc(OC)c(C(=O)NCC(F)(F)F)c(OC)c1
InChIInChI=1S/C20H18F3N3O5/c1-29-15-7-12(8-16(30-2)17(15)18(27)24-9-20(21,22)23)26-10-25-13-6-11(19(28)31-3)4-5-14(13)26/h4-8,10H,9H2,1-3H3,(H,24,27)
InChIKeyOFEDXDGXIADCNR-UHFFFAOYSA-N
XLogP3.12
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2,6-dimethoxy-4-[5-(3-methyl-1,2,4-triazol-1-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 154636345
2,6-dimethoxy-4-[5-(1-methylimidazol-2-yl)benzimidazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 151038963
4-[5-[6-(dimethylamino)-3-pyridinyl]benzimidazol-1-yl]-2,6-dimethoxy-N-(2,2,2-trifluoroethyl)benzamide
CID 150717959
tert-butyl N-[[1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazol-5-yl]amino]carbamate
CID 154636333
1-[4-[5-(aminomethyl)benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
CID 158364413
N-(2-phenylethyl)-1-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide
CID 5235716
N-(2,2-dimethoxyethyl)-1-(4-methoxyphenyl)benzimidazole-5-carboxamide
CID 4087961
methyl 1-(2-bromophenyl)benzimidazole-5-carboxylate
CID 67372009
methyl 2-cyclopropyl-1-(4-methoxyphenyl)benzimidazole-5-carboxylate;methyl 1-(4-methoxyphenyl)benzimidazole-5-carboxylate
CID 166667370
1-(3,4-difluorophenyl)-N-(2,2-dimethoxyethyl)benzimidazole-5-carboxamide
CID 3448788
2,6-dimethoxy-4-[5-(5-methyl-1,2,4-oxadiazol-3-yl)benzimidazol-1-yl]-N-(1,2,2-trifluoroethyl)benzamide
CID 175573561
1-[4-[5-[1-(azetidin-3-yl)pyrazol-4-yl]benzimidazol-1-yl]-2,6-dimethoxyphenyl]-4,4,4-trifluorobutan-1-one
CID 158904532

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate (CID 154636374) is methyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)ncn2-c1cc(OC)c(C(=O)NCC(F)(F)F)c(OC)c1.
What is the InChIKey of methyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate?
The InChIKey is OFEDXDGXIADCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O5/c1-29-15-7-12(8-16(30-2)17(15)18(27)24-9-20(21,22)23)26-10-25-13-6-11(19(28)31-3)4-5-14(13)26/h4-8,10H,9H2,1-3H3,(H,24,27).
What are the key properties of methyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate?
methyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate has a molecular weight of 437.37 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3,5-dimethoxy-4-(2,2,2-trifluoroethylcarbamoyl)phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 154636374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).