ethyl (E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate

C29H27Cl2F3N4O3S — CID 134342856

IUPACethyl (E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCNC4C3)s2)cc1Cl
InChIInChI=1S/C29H27Cl2F3N4O3S/c1-3-41-27(40)15(2)9-20-21(30)11-18(12-22(20)31)25(39)37-28-36-24(16-5-4-6-19(10-16)29(32,33)34)26(42-28)38-13-17-7-8-35-23(17)14-38/h4-6,9-12,17,23,35H,3,7-8,13-14H2,1-2H3,(H,36,37,39)/b15-9+
InChIKeySTEYYWLWTPALPR-OQLLNIDSSA-N
MW639.53 g/mol
LogP7.15
Rot. Bonds7

About ethyl (E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate

ethyl (E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate (PubChem CID 134342856) has the molecular formula C29H27Cl2F3N4O3S and a molecular weight of 639.53 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate
PubChem CID134342856
Molecular FormulaC29H27Cl2F3N4O3S
Molecular Weight639.53 g/mol
Exact Mass638.11
IUPAC Nameethyl (E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCNC4C3)s2)cc1Cl
InChIInChI=1S/C29H27Cl2F3N4O3S/c1-3-41-27(40)15(2)9-20-21(30)11-18(12-22(20)31)25(39)37-28-36-24(16-5-4-6-19(10-16)29(32,33)34)26(42-28)38-13-17-7-8-35-23(17)14-38/h4-6,9-12,17,23,35H,3,7-8,13-14H2,1-2H3,(H,36,37,39)/b15-9+
InChIKeySTEYYWLWTPALPR-OQLLNIDSSA-N
XLogP7.15
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.53
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate (CID 134342856) is ethyl (E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCNC4C3)s2)cc1Cl.
What is the InChIKey of ethyl (E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate?
The InChIKey is STEYYWLWTPALPR-OQLLNIDSSA-N. The full InChI is InChI=1S/C29H27Cl2F3N4O3S/c1-3-41-27(40)15(2)9-20-21(30)11-18(12-22(20)31)25(39)37-28-36-24(16-5-4-6-19(10-16)29(32,33)34)26(42-28)38-13-17-7-8-35-23(17)14-38/h4-6,9-12,17,23,35H,3,7-8,13-14H2,1-2H3,(H,36,37,39)/b15-9+.
What are the key properties of ethyl (E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate?
ethyl (E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate has a molecular weight of 639.53 g/mol, XLogP of 7.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 134342856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).