[2-[3-[[5-cyano-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-methylamino]phenyl]-2-oxoethyl] N-benzylcarbamate;3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(trifluoromethyl)-3H-indol-2-yl]amino]-N-hydroxybenzamide;[2-oxo-2-[3-[[5-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl] N-benzylcarbamate

C80H61F9N12O10 — CID 160938704

IUPAC[2-[3-[[5-cyano-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-methylamino]phenyl]-2-oxoethyl] N-benzylcarbamate;3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(trifluoromethyl)-3H-indol-2-yl]amino]-N-hydroxybenzamide;[2-oxo-2-[3-[[5-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl] N-benzylcarbamate
SMILESCN(c1cccc(C(=O)COC(=O)NCc2ccccc2)c1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1.O=C(NCc1ccccc1)OCC(=O)c1cccc(Nc2nc3cc(-c4ccccc4)c(C(F)(F)F)cc3[nH]2)c1.O=C(NO)c1cccc(NC2=Nc3cc(C(F)(F)F)c(-c4ccc5c(c4)OCCO5)cc3C2)c1
InChIInChI=1S/C30H23F3N4O3.C26H20F3N5O3.C24H18F3N3O4/c31-30(32,33)24-16-26-25(15-23(24)20-10-5-2-6-11-20)36-28(37-26)35-22-13-7-12-21(14-22)27(38)18-40-29(39)34-17-19-8-3-1-4-9-19;1-34(24-32-21-11-18(13-30)20(26(27,28)29)12-22(21)33-24)19-9-5-8-17(10-19)23(35)15-37-25(36)31-14-16-6-3-2-4-7-16;25-24(26,27)18-12-19-15(9-17(18)13-4-5-20-21(10-13)34-7-6-33-20)11-22(29-19)28-16-3-1-2-14(8-16)23(31)30-32/h1-16H,17-18H2,(H,34,39)(H2,35,36,37);2-12H,14-15H2,1H3,(H,31,36)(H,32,33);1-5,8-10,12,32H,6-7,11H2,(H,28,29)(H,30,31)
InChIKeySUFHFVFRTRBCEH-UHFFFAOYSA-N
MW1521.42 g/mol
LogP17.39
Rot. Bonds18

About [2-[3-[[5-cyano-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-methylamino]phenyl]-2-oxoethyl] N-benzylcarbamate;3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(trifluoromethyl)-3H-indol-2-yl]amino]-N-hydroxybenzamide;[2-oxo-2-[3-[[5-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl] N-benzylcarbamate

[2-[3-[[5-cyano-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-methylamino]phenyl]-2-oxoethyl] N-benzylcarbamate;3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(trifluoromethyl)-3H-indol-2-yl]amino]-N-hydroxybenzamide;[2-oxo-2-[3-[[5-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl] N-benzylcarbamate (PubChem CID 160938704) has the molecular formula C80H61F9N12O10 and a molecular weight of 1521.42 g/mol. Its IUPAC name is [2-[3-[[5-cyano-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-methylamino]phenyl]-2-oxoethyl] N-benzylcarbamate;3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(trifluoromethyl)-3H-indol-2-yl]amino]-N-hydroxybenzamide;[2-oxo-2-[3-[[5-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl] N-benzylcarbamate.

Molecular Properties

Compound Name[2-[3-[[5-cyano-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-methylamino]phenyl]-2-oxoethyl] N-benzylcarbamate;3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(trifluoromethyl)-3H-indol-2-yl]amino]-N-hydroxybenzamide;[2-oxo-2-[3-[[5-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl] N-benzylcarbamate
PubChem CID160938704
Molecular FormulaC80H61F9N12O10
Molecular Weight1521.42 g/mol
Exact Mass1520.45
IUPAC Name[2-[3-[[5-cyano-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-methylamino]phenyl]-2-oxoethyl] N-benzylcarbamate;3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(trifluoromethyl)-3H-indol-2-yl]amino]-N-hydroxybenzamide;[2-oxo-2-[3-[[5-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl] N-benzylcarbamate
SMILESCN(c1cccc(C(=O)COC(=O)NCc2ccccc2)c1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1.O=C(NCc1ccccc1)OCC(=O)c1cccc(Nc2nc3cc(-c4ccccc4)c(C(F)(F)F)cc3[nH]2)c1.O=C(NO)c1cccc(NC2=Nc3cc(C(F)(F)F)c(-c4ccc5c(c4)OCCO5)cc3C2)c1
InChIInChI=1S/C30H23F3N4O3.C26H20F3N5O3.C24H18F3N3O4/c31-30(32,33)24-16-26-25(15-23(24)20-10-5-2-6-11-20)36-28(37-26)35-22-13-7-12-21(14-22)27(38)18-40-29(39)34-17-19-8-3-1-4-9-19;1-34(24-32-21-11-18(13-30)20(26(27,28)29)12-22(21)33-24)19-9-5-8-17(10-19)23(35)15-37-25(36)31-14-16-6-3-2-4-7-16;25-24(26,27)18-12-19-15(9-17(18)13-4-5-20-21(10-13)34-7-6-33-20)11-22(29-19)28-16-3-1-2-14(8-16)23(31)30-32/h1-16H,17-18H2,(H,34,39)(H2,35,36,37);2-12H,14-15H2,1H3,(H,31,36)(H,32,33);1-5,8-10,12,32H,6-7,11H2,(H,28,29)(H,30,31)
InChIKeySUFHFVFRTRBCEH-UHFFFAOYSA-N
XLogP17.39
TPSA299.40 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds18
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001521.42
LogP ≤ 517.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[[5-cyano-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-methylamino]phenyl]-2-oxoethyl] N-benzylcarbamate;3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(trifluoromethyl)-3H-indol-2-yl]amino]-N-hydroxybenzamide;[2-oxo-2-[3-[[5-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl] N-benzylcarbamate?
The IUPAC name of [2-[3-[[5-cyano-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-methylamino]phenyl]-2-oxoethyl] N-benzylcarbamate;3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(trifluoromethyl)-3H-indol-2-yl]amino]-N-hydroxybenzamide;[2-oxo-2-[3-[[5-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl] N-benzylcarbamate (CID 160938704) is [2-[3-[[5-cyano-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-methylamino]phenyl]-2-oxoethyl] N-benzylcarbamate;3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(trifluoromethyl)-3H-indol-2-yl]amino]-N-hydroxybenzamide;[2-oxo-2-[3-[[5-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl] N-benzylcarbamate.
What is the SMILES notation for [2-[3-[[5-cyano-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-methylamino]phenyl]-2-oxoethyl] N-benzylcarbamate;3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(trifluoromethyl)-3H-indol-2-yl]amino]-N-hydroxybenzamide;[2-oxo-2-[3-[[5-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl] N-benzylcarbamate?
The canonical SMILES for [2-[3-[[5-cyano-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-methylamino]phenyl]-2-oxoethyl] N-benzylcarbamate;3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(trifluoromethyl)-3H-indol-2-yl]amino]-N-hydroxybenzamide;[2-oxo-2-[3-[[5-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl] N-benzylcarbamate is CN(c1cccc(C(=O)COC(=O)NCc2ccccc2)c1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1.O=C(NCc1ccccc1)OCC(=O)c1cccc(Nc2nc3cc(-c4ccccc4)c(C(F)(F)F)cc3[nH]2)c1.O=C(NO)c1cccc(NC2=Nc3cc(C(F)(F)F)c(-c4ccc5c(c4)OCCO5)cc3C2)c1.
What is the InChIKey of [2-[3-[[5-cyano-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-methylamino]phenyl]-2-oxoethyl] N-benzylcarbamate;3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(trifluoromethyl)-3H-indol-2-yl]amino]-N-hydroxybenzamide;[2-oxo-2-[3-[[5-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl] N-benzylcarbamate?
The InChIKey is SUFHFVFRTRBCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N4O3.C26H20F3N5O3.C24H18F3N3O4/c31-30(32,33)24-16-26-25(15-23(24)20-10-5-2-6-11-20)36-28(37-26)35-22-13-7-12-21(14-22)27(38)18-40-29(39)34-17-19-8-3-1-4-9-19;1-34(24-32-21-11-18(13-30)20(26(27,28)29)12-22(21)33-24)19-9-5-8-17(10-19)23(35)15-37-25(36)31-14-16-6-3-2-4-7-16;25-24(26,27)18-12-19-15(9-17(18)13-4-5-20-21(10-13)34-7-6-33-20)11-22(29-19)28-16-3-1-2-14(8-16)23(31)30-32/h1-16H,17-18H2,(H,34,39)(H2,35,36,37);2-12H,14-15H2,1H3,(H,31,36)(H,32,33);1-5,8-10,12,32H,6-7,11H2,(H,28,29)(H,30,31).
What are the key properties of [2-[3-[[5-cyano-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-methylamino]phenyl]-2-oxoethyl] N-benzylcarbamate;3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(trifluoromethyl)-3H-indol-2-yl]amino]-N-hydroxybenzamide;[2-oxo-2-[3-[[5-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl] N-benzylcarbamate?
[2-[3-[[5-cyano-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-methylamino]phenyl]-2-oxoethyl] N-benzylcarbamate;3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(trifluoromethyl)-3H-indol-2-yl]amino]-N-hydroxybenzamide;[2-oxo-2-[3-[[5-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl] N-benzylcarbamate has a molecular weight of 1521.42 g/mol, XLogP of 17.39, 18 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[5-cyano-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-methylamino]phenyl]-2-oxoethyl] N-benzylcarbamate;3-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(trifluoromethyl)-3H-indol-2-yl]amino]-N-hydroxybenzamide;[2-oxo-2-[3-[[5-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]amino]phenyl]ethyl] N-benzylcarbamate is sourced from PubChem (CID 160938704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).