ethyl (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate

C35H37Cl2F3N4O3S — CID 134342855

IUPACethyl (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCN(C5CCCCC5)C4C3)s2)cc1Cl
InChIInChI=1S/C35H37Cl2F3N4O3S/c1-3-47-33(46)20(2)14-26-27(36)16-23(17-28(26)37)31(45)42-34-41-30(21-8-7-9-24(15-21)35(38,39)40)32(48-34)43-18-22-12-13-44(29(22)19-43)25-10-5-4-6-11-25/h7-9,14-17,22,25,29H,3-6,10-13,18-19H2,1-2H3,(H,41,42,45)/b20-14+
InChIKeySXGFJOJRWDXCSA-XSFVSMFZSA-N
MW721.67 g/mol
LogP9.20
Rot. Bonds8

About ethyl (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate

ethyl (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate (PubChem CID 134342855) has the molecular formula C35H37Cl2F3N4O3S and a molecular weight of 721.67 g/mol. Its IUPAC name is ethyl (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate
PubChem CID134342855
Molecular FormulaC35H37Cl2F3N4O3S
Molecular Weight721.67 g/mol
Exact Mass720.19
IUPAC Nameethyl (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCN(C5CCCCC5)C4C3)s2)cc1Cl
InChIInChI=1S/C35H37Cl2F3N4O3S/c1-3-47-33(46)20(2)14-26-27(36)16-23(17-28(26)37)31(45)42-34-41-30(21-8-7-9-24(15-21)35(38,39)40)32(48-34)43-18-22-12-13-44(29(22)19-43)25-10-5-4-6-11-25/h7-9,14-17,22,25,29H,3-6,10-13,18-19H2,1-2H3,(H,41,42,45)/b20-14+
InChIKeySXGFJOJRWDXCSA-XSFVSMFZSA-N
XLogP9.20
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.67
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate (CID 134342855) is ethyl (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCN(C5CCCCC5)C4C3)s2)cc1Cl.
What is the InChIKey of ethyl (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate?
The InChIKey is SXGFJOJRWDXCSA-XSFVSMFZSA-N. The full InChI is InChI=1S/C35H37Cl2F3N4O3S/c1-3-47-33(46)20(2)14-26-27(36)16-23(17-28(26)37)31(45)42-34-41-30(21-8-7-9-24(15-21)35(38,39)40)32(48-34)43-18-22-12-13-44(29(22)19-43)25-10-5-4-6-11-25/h7-9,14-17,22,25,29H,3-6,10-13,18-19H2,1-2H3,(H,41,42,45)/b20-14+.
What are the key properties of ethyl (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate?
ethyl (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate has a molecular weight of 721.67 g/mol, XLogP of 9.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 134342855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).