1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate

C123H123F24N7O19SSi2 — CID 159096250

IUPAC1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate
SMILESC.C.C=C1CC(C)(C)Cc2nc(NC(=O)NC(Cc3ccccc3)(c3cccc(OC(F)(F)F)c3)c3cccc(OC(F)(F)F)c3)sc21.COC(=O)c1ccc(CC(NC(=O)OCC[Si](C)(C)C)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1.COC(=O)c1cccc(CC(NC(=O)OCC[Si](C)(C)C)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)c1.O=C(NC1CC(C(=O)O)C1)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C33H29F6N3O3S.2C30H31F6NO6Si.C28H24F6N2O4.2CH4/c1-20-17-30(2,3)19-26-27(20)46-29(40-26)41-28(43)42-31(18-21-9-5-4-6-10-21,22-11-7-13-24(15-22)44-32(34,35)36)23-12-8-14-25(16-23)45-33(37,38)39;1-40-26(38)21-9-5-8-20(16-21)19-28(37-27(39)41-14-15-44(2,3)4,22-10-6-12-24(17-22)42-29(31,32)33)23-11-7-13-25(18-23)43-30(34,35)36;1-40-26(38)21-13-11-20(12-14-21)19-28(37-27(39)41-15-16-44(2,3)4,22-7-5-9-24(17-22)42-29(31,32)33)23-8-6-10-25(18-23)43-30(34,35)36;29-20-8-6-18(7-9-20)27(15-16-4-2-1-3-5-16,36-26(39)35-22-10-17(11-22)24(37)38)19-12-21(30)14-23(13-19)40-28(33,34)25(31)32;;/h4-16H,1,17-19H2,2-3H3,(H2,40,41,42,43);5-13,16-18H,14-15,19H2,1-4H3,(H,37,39);5-14,17-18H,15-16,19H2,1-4H3,(H,37,39);1-9,12-14,17,22,25H,10-11,15H2,(H,37,38)(H2,35,36,39);2*1H4/t;;;17?,22?,27-;;/m...1../s1
InChIKeyKCRYAJDRRUXHRM-AYNJWODTSA-N
MW2547.56 g/mol
LogP32.00
Rot. Bonds40

About 1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate

1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate (PubChem CID 159096250) has the molecular formula C123H123F24N7O19SSi2 and a molecular weight of 2547.56 g/mol. Its IUPAC name is 1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate.

Molecular Properties

Compound Name1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate
PubChem CID159096250
Molecular FormulaC123H123F24N7O19SSi2
Molecular Weight2547.56 g/mol
Exact Mass2545.77
IUPAC Name1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate
SMILESC.C.C=C1CC(C)(C)Cc2nc(NC(=O)NC(Cc3ccccc3)(c3cccc(OC(F)(F)F)c3)c3cccc(OC(F)(F)F)c3)sc21.COC(=O)c1ccc(CC(NC(=O)OCC[Si](C)(C)C)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1.COC(=O)c1cccc(CC(NC(=O)OCC[Si](C)(C)C)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)c1.O=C(NC1CC(C(=O)O)C1)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C33H29F6N3O3S.2C30H31F6NO6Si.C28H24F6N2O4.2CH4/c1-20-17-30(2,3)19-26-27(20)46-29(40-26)41-28(43)42-31(18-21-9-5-4-6-10-21,22-11-7-13-24(15-22)44-32(34,35)36)23-12-8-14-25(16-23)45-33(37,38)39;1-40-26(38)21-9-5-8-20(16-21)19-28(37-27(39)41-14-15-44(2,3)4,22-10-6-12-24(17-22)42-29(31,32)33)23-11-7-13-25(18-23)43-30(34,35)36;1-40-26(38)21-13-11-20(12-14-21)19-28(37-27(39)41-15-16-44(2,3)4,22-7-5-9-24(17-22)42-29(31,32)33)23-8-6-10-25(18-23)43-30(34,35)36;29-20-8-6-18(7-9-20)27(15-16-4-2-1-3-5-16,36-26(39)35-22-10-17(11-22)24(37)38)19-12-21(30)14-23(13-19)40-28(33,34)25(31)32;;/h4-16H,1,17-19H2,2-3H3,(H2,40,41,42,43);5-13,16-18H,14-15,19H2,1-4H3,(H,37,39);5-14,17-18H,15-16,19H2,1-4H3,(H,37,39);1-9,12-14,17,22,25H,10-11,15H2,(H,37,38)(H2,35,36,39);2*1H4/t;;;17?,22?,27-;;/m...1../s1
InChIKeyKCRYAJDRRUXHRM-AYNJWODTSA-N
XLogP32.00
TPSA326.32 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms176
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002547.56
LogP ≤ 532.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate?
The IUPAC name of 1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate (CID 159096250) is 1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate.
What is the SMILES notation for 1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate?
The canonical SMILES for 1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate is C.C.C=C1CC(C)(C)Cc2nc(NC(=O)NC(Cc3ccccc3)(c3cccc(OC(F)(F)F)c3)c3cccc(OC(F)(F)F)c3)sc21.COC(=O)c1ccc(CC(NC(=O)OCC[Si](C)(C)C)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1.COC(=O)c1cccc(CC(NC(=O)OCC[Si](C)(C)C)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)c1.O=C(NC1CC(C(=O)O)C1)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate?
The InChIKey is KCRYAJDRRUXHRM-AYNJWODTSA-N. The full InChI is InChI=1S/C33H29F6N3O3S.2C30H31F6NO6Si.C28H24F6N2O4.2CH4/c1-20-17-30(2,3)19-26-27(20)46-29(40-26)41-28(43)42-31(18-21-9-5-4-6-10-21,22-11-7-13-24(15-22)44-32(34,35)36)23-12-8-14-25(16-23)45-33(37,38)39;1-40-26(38)21-9-5-8-20(16-21)19-28(37-27(39)41-14-15-44(2,3)4,22-10-6-12-24(17-22)42-29(31,32)33)23-11-7-13-25(18-23)43-30(34,35)36;1-40-26(38)21-13-11-20(12-14-21)19-28(37-27(39)41-15-16-44(2,3)4,22-7-5-9-24(17-22)42-29(31,32)33)23-8-6-10-25(18-23)43-30(34,35)36;29-20-8-6-18(7-9-20)27(15-16-4-2-1-3-5-16,36-26(39)35-22-10-17(11-22)24(37)38)19-12-21(30)14-23(13-19)40-28(33,34)25(31)32;;/h4-16H,1,17-19H2,2-3H3,(H2,40,41,42,43);5-13,16-18H,14-15,19H2,1-4H3,(H,37,39);5-14,17-18H,15-16,19H2,1-4H3,(H,37,39);1-9,12-14,17,22,25H,10-11,15H2,(H,37,38)(H2,35,36,39);2*1H4/t;;;17?,22?,27-;;/m...1../s1.
What are the key properties of 1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate?
1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate has a molecular weight of 2547.56 g/mol, XLogP of 32.00, 40 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-7-methylidene-4,6-dihydro-1,3-benzothiazol-2-yl)-3-[2-phenyl-1,1-bis[3-(trifluoromethoxy)phenyl]ethyl]urea;3-[[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]carbamoylamino]cyclobutane-1-carboxylic acid;methane;methyl 3-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate;methyl 4-[2,2-bis[3-(trifluoromethoxy)phenyl]-2-(2-trimethylsilylethoxycarbonylamino)ethyl]benzoate is sourced from PubChem (CID 159096250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).