[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate

C21H15F3N4O4S — CID 58653839

IUPAC[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C21H15F3N4O4S/c22-21(23,24)33(30,31)32-17-5-1-4-16(10-17)28-13-27-18-9-15(6-7-19(18)28)20(29)26-12-14-3-2-8-25-11-14/h1-11,13H,12H2,(H,26,29)
InChIKeyUFTUHLNBEKRRCU-UHFFFAOYSA-N
MW476.44 g/mol
LogP3.58
Rot. Bonds6

About [3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate

[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate (PubChem CID 58653839) has the molecular formula C21H15F3N4O4S and a molecular weight of 476.44 g/mol. Its IUPAC name is [3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate
PubChem CID58653839
Molecular FormulaC21H15F3N4O4S
Molecular Weight476.44 g/mol
Exact Mass476.08
IUPAC Name[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate
SMILESO=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(OS(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C21H15F3N4O4S/c22-21(23,24)33(30,31)32-17-5-1-4-16(10-17)28-13-27-18-9-15(6-7-19(18)28)20(29)26-12-14-3-2-8-25-11-14/h1-11,13H,12H2,(H,26,29)
InChIKeyUFTUHLNBEKRRCU-UHFFFAOYSA-N
XLogP3.58
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-2-[3-(trifluoromethyl)phenylamino]-5-[2-(methylcarbamoyl)-4-pyridinyloxy]-1H-benzoimidazole
CID 22040941
N-methyl-4-[(2-{methyl[4-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22041171
[1-(3-Methoxyphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone
CID 71307820
(1H-Benzimidazol-6-yl)[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 24818361
N-(3-imidazol-1-ylpropyl)-3-phenyl-2-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide
CID 118463584
N-(3-imidazol-1-ylpropyl)-2-phenyl-3-[3-(trifluoromethoxy)phenyl]quinoxaline-6-carboxamide
CID 118463834
1-(4-Methoxyphenyl)-2-methyl-N-[(pyridin-3-YL)methyl]-1H-13-benzodiazole-5-carboxamide
CID 3247594
1-(4-methoxyphenyl)-2-methyl-N-(pyridin-2-ylmethyl)-1H-benzimidazole-5-carboxamide
CID 3574225
1-(2,5-Dimethoxyphenyl)-N-[(pyridin-3-YL)methyl]-1H-1,3-benzodiazole-5-carboxamide
CID 3594824
1-(2-Methoxyphenyl)-N-[(pyridin-3-YL)methyl]-1H-1,3-benzodiazole-5-carboxamide
CID 4082307
1-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)benzimidazole-5-carboxamide
CID 4150414
1-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-1H-benzimidazole-5-carboxamide
CID 4642150

Frequently Asked Questions

What is the IUPAC name of [3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate (CID 58653839) is [3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate is O=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(OS(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of [3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is UFTUHLNBEKRRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O4S/c22-21(23,24)33(30,31)32-17-5-1-4-16(10-17)28-13-27-18-9-15(6-7-19(18)28)20(29)26-12-14-3-2-8-25-11-14/h1-11,13H,12H2,(H,26,29).
What are the key properties of [3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate?
[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 476.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 58653839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).