[2-[[4-[[4-[2,6-dimethyl-4-(trifluoromethylsulfonylsulfamoyl)anilino]phenyl]-[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate

C51H53F3N4O6S2 — CID 144813862

IUPAC[2-[[4-[[4-[2,6-dimethyl-4-(trifluoromethylsulfonylsulfamoyl)anilino]phenyl]-[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCC1Nc1ccc(C(c2ccc(Nc3c(C)cc(C)cc3C)cc2)c2ccc(Nc3c(C)cc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc3C)cc2)c2ccccc12
InChIInChI=1S/C51H53F3N4O6S2/c1-30(2)50(59)64-46-15-11-10-14-45(46)57-44-25-24-43(41-12-8-9-13-42(41)44)47(36-16-20-38(21-17-36)55-48-32(4)26-31(3)27-33(48)5)37-18-22-39(23-19-37)56-49-34(6)28-40(29-35(49)7)65(60,61)58-66(62,63)51(52,53)54/h8-9,12-13,16-29,45-47,55-58H,1,10-11,14-15H2,2-7H3
InChIKeyBVUHHZMVNVOZHW-UHFFFAOYSA-N
MW939.13 g/mol
LogP12.02
Rot. Bonds14

About [2-[[4-[[4-[2,6-dimethyl-4-(trifluoromethylsulfonylsulfamoyl)anilino]phenyl]-[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate

[2-[[4-[[4-[2,6-dimethyl-4-(trifluoromethylsulfonylsulfamoyl)anilino]phenyl]-[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate (PubChem CID 144813862) has the molecular formula C51H53F3N4O6S2 and a molecular weight of 939.13 g/mol. Its IUPAC name is [2-[[4-[[4-[2,6-dimethyl-4-(trifluoromethylsulfonylsulfamoyl)anilino]phenyl]-[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[4-[[4-[2,6-dimethyl-4-(trifluoromethylsulfonylsulfamoyl)anilino]phenyl]-[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
PubChem CID144813862
Molecular FormulaC51H53F3N4O6S2
Molecular Weight939.13 g/mol
Exact Mass938.34
IUPAC Name[2-[[4-[[4-[2,6-dimethyl-4-(trifluoromethylsulfonylsulfamoyl)anilino]phenyl]-[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1CCCCC1Nc1ccc(C(c2ccc(Nc3c(C)cc(C)cc3C)cc2)c2ccc(Nc3c(C)cc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc3C)cc2)c2ccccc12
InChIInChI=1S/C51H53F3N4O6S2/c1-30(2)50(59)64-46-15-11-10-14-45(46)57-44-25-24-43(41-12-8-9-13-42(41)44)47(36-16-20-38(21-17-36)55-48-32(4)26-31(3)27-33(48)5)37-18-22-39(23-19-37)56-49-34(6)28-40(29-35(49)7)65(60,61)58-66(62,63)51(52,53)54/h8-9,12-13,16-29,45-47,55-58H,1,10-11,14-15H2,2-7H3
InChIKeyBVUHHZMVNVOZHW-UHFFFAOYSA-N
XLogP12.02
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.13
LogP ≤ 512.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[[4-[2,6-dimethyl-4-(trifluoromethylsulfonylsulfamoyl)anilino]phenyl]-[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[4-[[4-[2,6-dimethyl-4-(trifluoromethylsulfonylsulfamoyl)anilino]phenyl]-[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate (CID 144813862) is [2-[[4-[[4-[2,6-dimethyl-4-(trifluoromethylsulfonylsulfamoyl)anilino]phenyl]-[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[4-[[4-[2,6-dimethyl-4-(trifluoromethylsulfonylsulfamoyl)anilino]phenyl]-[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[4-[[4-[2,6-dimethyl-4-(trifluoromethylsulfonylsulfamoyl)anilino]phenyl]-[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1CCCCC1Nc1ccc(C(c2ccc(Nc3c(C)cc(C)cc3C)cc2)c2ccc(Nc3c(C)cc(S(=O)(=O)NS(=O)(=O)C(F)(F)F)cc3C)cc2)c2ccccc12.
What is the InChIKey of [2-[[4-[[4-[2,6-dimethyl-4-(trifluoromethylsulfonylsulfamoyl)anilino]phenyl]-[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
The InChIKey is BVUHHZMVNVOZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53F3N4O6S2/c1-30(2)50(59)64-46-15-11-10-14-45(46)57-44-25-24-43(41-12-8-9-13-42(41)44)47(36-16-20-38(21-17-36)55-48-32(4)26-31(3)27-33(48)5)37-18-22-39(23-19-37)56-49-34(6)28-40(29-35(49)7)65(60,61)58-66(62,63)51(52,53)54/h8-9,12-13,16-29,45-47,55-58H,1,10-11,14-15H2,2-7H3.
What are the key properties of [2-[[4-[[4-[2,6-dimethyl-4-(trifluoromethylsulfonylsulfamoyl)anilino]phenyl]-[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate?
[2-[[4-[[4-[2,6-dimethyl-4-(trifluoromethylsulfonylsulfamoyl)anilino]phenyl]-[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 939.13 g/mol, XLogP of 12.02, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[[4-[2,6-dimethyl-4-(trifluoromethylsulfonylsulfamoyl)anilino]phenyl]-[4-(2,4,6-trimethylanilino)phenyl]methyl]naphthalen-1-yl]amino]cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 144813862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).