5-[2-[[3,5-dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid

C30H27Cl2F3N4O5S — CID 139298547

IUPAC5-[2-[[3,5-dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
SMILESCCOC(=O)C(C)=Cc1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCN(C(=O)O)C4C3)s2)cc1Cl
InChIInChI=1S/C30H27Cl2F3N4O5S/c1-3-44-27(41)15(2)9-20-21(31)11-18(12-22(20)32)25(40)37-28-36-24(16-5-4-6-19(10-16)30(33,34)35)26(45-28)38-13-17-7-8-39(29(42)43)23(17)14-38/h4-6,9-12,17,23H,3,7-8,13-14H2,1-2H3,(H,42,43)(H,36,37,40)
InChIKeyANYGRZKGVPTFRH-UHFFFAOYSA-N
MW683.54 g/mol
LogP7.54
Rot. Bonds7

About 5-[2-[[3,5-dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid

5-[2-[[3,5-dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid (PubChem CID 139298547) has the molecular formula C30H27Cl2F3N4O5S and a molecular weight of 683.54 g/mol. Its IUPAC name is 5-[2-[[3,5-dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name5-[2-[[3,5-dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
PubChem CID139298547
Molecular FormulaC30H27Cl2F3N4O5S
Molecular Weight683.54 g/mol
Exact Mass682.10
IUPAC Name5-[2-[[3,5-dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
SMILESCCOC(=O)C(C)=Cc1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCN(C(=O)O)C4C3)s2)cc1Cl
InChIInChI=1S/C30H27Cl2F3N4O5S/c1-3-44-27(41)15(2)9-20-21(31)11-18(12-22(20)32)25(40)37-28-36-24(16-5-4-6-19(10-16)30(33,34)35)26(45-28)38-13-17-7-8-39(29(42)43)23(17)14-38/h4-6,9-12,17,23H,3,7-8,13-14H2,1-2H3,(H,42,43)(H,36,37,40)
InChIKeyANYGRZKGVPTFRH-UHFFFAOYSA-N
XLogP7.54
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.54
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[3,5-dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid?
The IUPAC name of 5-[2-[[3,5-dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid (CID 139298547) is 5-[2-[[3,5-dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid.
What is the SMILES notation for 5-[2-[[3,5-dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid?
The canonical SMILES for 5-[2-[[3,5-dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid is CCOC(=O)C(C)=Cc1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCN(C(=O)O)C4C3)s2)cc1Cl.
What is the InChIKey of 5-[2-[[3,5-dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid?
The InChIKey is ANYGRZKGVPTFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2F3N4O5S/c1-3-44-27(41)15(2)9-20-21(31)11-18(12-22(20)32)25(40)37-28-36-24(16-5-4-6-19(10-16)30(33,34)35)26(45-28)38-13-17-7-8-39(29(42)43)23(17)14-38/h4-6,9-12,17,23H,3,7-8,13-14H2,1-2H3,(H,42,43)(H,36,37,40).
What are the key properties of 5-[2-[[3,5-dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid?
5-[2-[[3,5-dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid has a molecular weight of 683.54 g/mol, XLogP of 7.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[3,5-dichloro-4-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)benzoyl]amino]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid is sourced from PubChem (CID 139298547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).