bis(difluoro(sulfonyl)methane);1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-(4-isocyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate;hydrate

C71H56F7N13O12S3 — CID 159244280

IUPACbis(difluoro(sulfonyl)methane);1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-(4-isocyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate;hydrate
SMILESC.O.O=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(O)c1.O=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(OS(=O)(=O)C(F)(F)F)c1.O=S(=O)=C(F)F.O=S(=O)=C(F)F.[C-]#[N+]c1ccc(-c2cccc(-n3cnc4cc(C(=O)NCc5cccnc5)ccc43)c2)cc1
InChIInChI=1S/C27H19N5O.C21H15F3N4O4S.C20H16N4O2.2CF2O2S.CH4.H2O/c1-28-23-10-7-20(8-11-23)21-5-2-6-24(14-21)32-18-31-25-15-22(9-12-26(25)32)27(33)30-17-19-4-3-13-29-16-19;22-21(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;25-17-5-1-4-16(10-17)24-13-23-18-9-15(6-7-19(18)24)20(26)22-12-14-3-2-8-21-11-14;2*2-1(3)6(4)5;;/h2-16,18H,17H2,(H,30,33);1-11,13H,12H2,(H,26,29);1-11,13,25H,12H2,(H,22,26);;;1H4;1H2
InChIKeyLUGZQVLVEICGLB-UHFFFAOYSA-N
MW1512.49 g/mol
LogP11.80
Rot. Bonds15

About bis(difluoro(sulfonyl)methane);1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-(4-isocyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate;hydrate

bis(difluoro(sulfonyl)methane);1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-(4-isocyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate;hydrate (PubChem CID 159244280) has the molecular formula C71H56F7N13O12S3 and a molecular weight of 1512.49 g/mol. Its IUPAC name is bis(difluoro(sulfonyl)methane);1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-(4-isocyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate;hydrate.

Molecular Properties

Compound Namebis(difluoro(sulfonyl)methane);1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-(4-isocyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate;hydrate
PubChem CID159244280
Molecular FormulaC71H56F7N13O12S3
Molecular Weight1512.49 g/mol
Exact Mass1511.32
IUPAC Namebis(difluoro(sulfonyl)methane);1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-(4-isocyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate;hydrate
SMILESC.O.O=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(O)c1.O=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(OS(=O)(=O)C(F)(F)F)c1.O=S(=O)=C(F)F.O=S(=O)=C(F)F.[C-]#[N+]c1ccc(-c2cccc(-n3cnc4cc(C(=O)NCc5cccnc5)ccc43)c2)cc1
InChIInChI=1S/C27H19N5O.C21H15F3N4O4S.C20H16N4O2.2CF2O2S.CH4.H2O/c1-28-23-10-7-20(8-11-23)21-5-2-6-24(14-21)32-18-31-25-15-22(9-12-26(25)32)27(33)30-17-19-4-3-13-29-16-19;22-21(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;25-17-5-1-4-16(10-17)24-13-23-18-9-15(6-7-19(18)24)20(26)22-12-14-3-2-8-21-11-14;2*2-1(3)6(4)5;;/h2-16,18H,17H2,(H,30,33);1-11,13H,12H2,(H,26,29);1-11,13,25H,12H2,(H,22,26);;;1H4;1H2
InChIKeyLUGZQVLVEICGLB-UHFFFAOYSA-N
XLogP11.80
TPSA347.17 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001512.49
LogP ≤ 511.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze bis(difluoro(sulfonyl)methane);1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-(4-isocyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate;hydrate with MolForge

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Related Compounds

[3-[5-(Pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate
CID 58653839
5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(dimethylamino)-2-(4-fluorophenyl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[2-(5,6-dimethylbenzimidazol-1-yl)butanoylamino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-hydroxyindazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 157454527

Frequently Asked Questions

What is the IUPAC name of bis(difluoro(sulfonyl)methane);1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-(4-isocyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate;hydrate?
The IUPAC name of bis(difluoro(sulfonyl)methane);1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-(4-isocyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate;hydrate (CID 159244280) is bis(difluoro(sulfonyl)methane);1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-(4-isocyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate;hydrate.
What is the SMILES notation for bis(difluoro(sulfonyl)methane);1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-(4-isocyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate;hydrate?
The canonical SMILES for bis(difluoro(sulfonyl)methane);1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-(4-isocyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate;hydrate is C.O.O=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(O)c1.O=C(NCc1cccnc1)c1ccc2c(c1)ncn2-c1cccc(OS(=O)(=O)C(F)(F)F)c1.O=S(=O)=C(F)F.O=S(=O)=C(F)F.[C-]#[N+]c1ccc(-c2cccc(-n3cnc4cc(C(=O)NCc5cccnc5)ccc43)c2)cc1.
What is the InChIKey of bis(difluoro(sulfonyl)methane);1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-(4-isocyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate;hydrate?
The InChIKey is LUGZQVLVEICGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N5O.C21H15F3N4O4S.C20H16N4O2.2CF2O2S.CH4.H2O/c1-28-23-10-7-20(8-11-23)21-5-2-6-24(14-21)32-18-31-25-15-22(9-12-26(25)32)27(33)30-17-19-4-3-13-29-16-19;22-21(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;25-17-5-1-4-16(10-17)24-13-23-18-9-15(6-7-19(18)24)20(26)22-12-14-3-2-8-21-11-14;2*2-1(3)6(4)5;;/h2-16,18H,17H2,(H,30,33);1-11,13H,12H2,(H,26,29);1-11,13,25H,12H2,(H,22,26);;;1H4;1H2.
What are the key properties of bis(difluoro(sulfonyl)methane);1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-(4-isocyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate;hydrate?
bis(difluoro(sulfonyl)methane);1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-(4-isocyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate;hydrate has a molecular weight of 1512.49 g/mol, XLogP of 11.80, 15 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(difluoro(sulfonyl)methane);1-(3-hydroxyphenyl)-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;1-[3-(4-isocyanophenyl)phenyl]-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide;methane;[3-[5-(pyridin-3-ylmethylcarbamoyl)benzimidazol-1-yl]phenyl] trifluoromethanesulfonate;hydrate is sourced from PubChem (CID 159244280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).