N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-methoxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate;methyl 2-methoxy-3-phenylmethoxybenzoate

C107H100F6N12O25 — CID 157454064

IUPACN-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-methoxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate;methyl 2-methoxy-3-phenylmethoxybenzoate
SMILESCOC(=O)c1cccc(O)c1O.COC(=O)c1cccc(OCc2ccccc2)c1O.COC(=O)c1cccc(OCc2ccccc2)c1OC.COc1c(O)cccc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)F)n1.COc1c(OCc2ccccc2)cccc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)F)n1.COc1c(OCc2ccccc2)cccc1C(=O)NN.N#CCNC(=O)c1ccccc1OC(F)F
InChIInChI=1S/C25H22F2N4O4.C18H16F2N4O4.C16H16O4.C15H16N2O3.C15H14O4.C10H8F2N2O2.C8H8O4/c1-33-22-18(11-7-13-20(22)34-15-16-8-3-2-4-9-16)23-29-21(30-31-23)14-28-24(32)17-10-5-6-12-19(17)35-25(26)27;1-27-15-11(6-4-7-12(15)25)16-22-14(23-24-16)9-21-17(26)10-5-2-3-8-13(10)28-18(19)20;1-18-15-13(16(17)19-2)9-6-10-14(15)20-11-12-7-4-3-5-8-12;1-19-14-12(15(18)17-16)8-5-9-13(14)20-10-11-6-3-2-4-7-11;1-18-15(17)12-8-5-9-13(14(12)16)19-10-11-6-3-2-4-7-11;11-10(12)16-8-4-2-1-3-7(8)9(15)14-6-5-13;1-12-8(11)5-3-2-4-6(9)7(5)10/h2-13,25H,14-15H2,1H3,(H,28,32)(H,29,30,31);2-8,18,25H,9H2,1H3,(H,21,26)(H,22,23,24);3-10H,11H2,1-2H3;2-9H,10,16H2,1H3,(H,17,18);2-9,16H,10H2,1H3;1-4,10H,6H2,(H,14,15);2-4,9-10H,1H3
InChIKeyBTDJDIORDSUUNF-UHFFFAOYSA-N
MW2068.02 g/mol
LogP17.43
Rot. Bonds36

About N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-methoxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate;methyl 2-methoxy-3-phenylmethoxybenzoate

N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-methoxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate;methyl 2-methoxy-3-phenylmethoxybenzoate (PubChem CID 157454064) has the molecular formula C107H100F6N12O25 and a molecular weight of 2068.02 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-methoxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate;methyl 2-methoxy-3-phenylmethoxybenzoate.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-methoxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate;methyl 2-methoxy-3-phenylmethoxybenzoate
PubChem CID157454064
Molecular FormulaC107H100F6N12O25
Molecular Weight2068.02 g/mol
Exact Mass2066.68
IUPAC NameN-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-methoxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate;methyl 2-methoxy-3-phenylmethoxybenzoate
SMILESCOC(=O)c1cccc(O)c1O.COC(=O)c1cccc(OCc2ccccc2)c1O.COC(=O)c1cccc(OCc2ccccc2)c1OC.COc1c(O)cccc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)F)n1.COc1c(OCc2ccccc2)cccc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)F)n1.COc1c(OCc2ccccc2)cccc1C(=O)NN.N#CCNC(=O)c1ccccc1OC(F)F
InChIInChI=1S/C25H22F2N4O4.C18H16F2N4O4.C16H16O4.C15H16N2O3.C15H14O4.C10H8F2N2O2.C8H8O4/c1-33-22-18(11-7-13-20(22)34-15-16-8-3-2-4-9-16)23-29-21(30-31-23)14-28-24(32)17-10-5-6-12-19(17)35-25(26)27;1-27-15-11(6-4-7-12(15)25)16-22-14(23-24-16)9-21-17(26)10-5-2-3-8-13(10)28-18(19)20;1-18-15-13(16(17)19-2)9-6-10-14(15)20-11-12-7-4-3-5-8-12;1-19-14-12(15(18)17-16)8-5-9-13(14)20-10-11-6-3-2-4-7-11;1-18-15(17)12-8-5-9-13(14(12)16)19-10-11-6-3-2-4-7-11;11-10(12)16-8-4-2-1-3-7(8)9(15)14-6-5-13;1-12-8(11)5-3-2-4-6(9)7(5)10/h2-13,25H,14-15H2,1H3,(H,28,32)(H,29,30,31);2-8,18,25H,9H2,1H3,(H,21,26)(H,22,23,24);3-10H,11H2,1-2H3;2-9H,10,16H2,1H3,(H,17,18);2-9,16H,10H2,1H3;1-4,10H,6H2,(H,14,15);2-4,9-10H,1H3
InChIKeyBTDJDIORDSUUNF-UHFFFAOYSA-N
XLogP17.43
TPSA510.70 Ų
H-Bond Donors11
H-Bond Acceptors31
Rotatable Bonds36
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002068.02
LogP ≤ 517.43
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-methoxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate;methyl 2-methoxy-3-phenylmethoxybenzoate with MolForge

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Related Compounds

2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 156565657
2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 156565636
2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide
CID 156565654
5-cyano-2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2,2-difluoro-N-[[3-(2-methoxy-5-methylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide
CID 158501883
[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;2-(trifluoromethoxy)benzoic acid;hydrochloride
CID 158780935
[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;methane;2-(trifluoromethoxy)benzoic acid;hydrochloride
CID 159899199
2,2-difluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide;2-(difluoromethoxy)-3-fluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2,2-difluoro-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-1,3-benzodioxole-4-carboxamide;5-fluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;N-[[3-(5-fluoro-2-hydroxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide;5-fluoro-N-[[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-(trifluoromethoxy)benzamide
CID 163982036
2-(difluoromethoxy)-N-[[3-(2-hydroxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane
CID 156804867
2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane
CID 156804928
N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(5-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-5-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-methoxy-5-phenylmethoxybenzohydrazide;methyl 2,5-dihydroxybenzoate;methyl 2-hydroxy-5-phenylmethoxybenzoate;methyl 2-methoxy-5-phenylmethoxybenzoate
CID 157565055
2-(difluoromethoxy)-5-fluorobenzoic acid;2-(difluoromethoxy)-5-fluoro-N-[[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;[3-(5-fluoro-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanamine;hydrochloride
CID 157629598
N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;ethane;hydrazine;methane;2-methoxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate;methyl 2-methoxy-3-phenylmethoxybenzoate;hydrate
CID 157709046

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-methoxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate;methyl 2-methoxy-3-phenylmethoxybenzoate?
The IUPAC name of N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-methoxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate;methyl 2-methoxy-3-phenylmethoxybenzoate (CID 157454064) is N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-methoxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate;methyl 2-methoxy-3-phenylmethoxybenzoate.
What is the SMILES notation for N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-methoxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate;methyl 2-methoxy-3-phenylmethoxybenzoate?
The canonical SMILES for N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-methoxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate;methyl 2-methoxy-3-phenylmethoxybenzoate is COC(=O)c1cccc(O)c1O.COC(=O)c1cccc(OCc2ccccc2)c1O.COC(=O)c1cccc(OCc2ccccc2)c1OC.COc1c(O)cccc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)F)n1.COc1c(OCc2ccccc2)cccc1-c1n[nH]c(CNC(=O)c2ccccc2OC(F)F)n1.COc1c(OCc2ccccc2)cccc1C(=O)NN.N#CCNC(=O)c1ccccc1OC(F)F.
What is the InChIKey of N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-methoxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate;methyl 2-methoxy-3-phenylmethoxybenzoate?
The InChIKey is BTDJDIORDSUUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O4.C18H16F2N4O4.C16H16O4.C15H16N2O3.C15H14O4.C10H8F2N2O2.C8H8O4/c1-33-22-18(11-7-13-20(22)34-15-16-8-3-2-4-9-16)23-29-21(30-31-23)14-28-24(32)17-10-5-6-12-19(17)35-25(26)27;1-27-15-11(6-4-7-12(15)25)16-22-14(23-24-16)9-21-17(26)10-5-2-3-8-13(10)28-18(19)20;1-18-15-13(16(17)19-2)9-6-10-14(15)20-11-12-7-4-3-5-8-12;1-19-14-12(15(18)17-16)8-5-9-13(14)20-10-11-6-3-2-4-7-11;1-18-15(17)12-8-5-9-13(14(12)16)19-10-11-6-3-2-4-7-11;11-10(12)16-8-4-2-1-3-7(8)9(15)14-6-5-13;1-12-8(11)5-3-2-4-6(9)7(5)10/h2-13,25H,14-15H2,1H3,(H,28,32)(H,29,30,31);2-8,18,25H,9H2,1H3,(H,21,26)(H,22,23,24);3-10H,11H2,1-2H3;2-9H,10,16H2,1H3,(H,17,18);2-9,16H,10H2,1H3;1-4,10H,6H2,(H,14,15);2-4,9-10H,1H3.
What are the key properties of N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-methoxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate;methyl 2-methoxy-3-phenylmethoxybenzoate?
N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-methoxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate;methyl 2-methoxy-3-phenylmethoxybenzoate has a molecular weight of 2068.02 g/mol, XLogP of 17.43, 36 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(difluoromethoxy)benzamide;2-(difluoromethoxy)-N-[[3-(3-hydroxy-2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-(difluoromethoxy)-N-[[3-(2-methoxy-3-phenylmethoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]benzamide;2-methoxy-3-phenylmethoxybenzohydrazide;methyl 2,3-dihydroxybenzoate;methyl 2-hydroxy-3-phenylmethoxybenzoate;methyl 2-methoxy-3-phenylmethoxybenzoate is sourced from PubChem (CID 157454064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).