(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-enoic acid

C33H33Cl2F3N4O3S — CID 134342857

IUPAC(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-enoic acid
SMILESC/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCN(C5CCCCC5)C4C3)s2)cc1Cl)C(=O)O
InChIInChI=1S/C33H33Cl2F3N4O3S/c1-18(31(44)45)12-24-25(34)14-21(15-26(24)35)29(43)40-32-39-28(19-6-5-7-22(13-19)33(36,37)38)30(46-32)41-16-20-10-11-42(27(20)17-41)23-8-3-2-4-9-23/h5-7,12-15,20,23,27H,2-4,8-11,16-17H2,1H3,(H,44,45)(H,39,40,43)/b18-12+
InChIKeyKCZPTKCCIYBXQZ-LDADJPATSA-N
MW693.62 g/mol
LogP8.72
Rot. Bonds7

About (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-enoic acid

(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-enoic acid (PubChem CID 134342857) has the molecular formula C33H33Cl2F3N4O3S and a molecular weight of 693.62 g/mol. Its IUPAC name is (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-enoic acid.

Molecular Properties

Compound Name(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-enoic acid
PubChem CID134342857
Molecular FormulaC33H33Cl2F3N4O3S
Molecular Weight693.62 g/mol
Exact Mass692.16
IUPAC Name(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-enoic acid
SMILESC/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCN(C5CCCCC5)C4C3)s2)cc1Cl)C(=O)O
InChIInChI=1S/C33H33Cl2F3N4O3S/c1-18(31(44)45)12-24-25(34)14-21(15-26(24)35)29(43)40-32-39-28(19-6-5-7-22(13-19)33(36,37)38)30(46-32)41-16-20-10-11-42(27(20)17-41)23-8-3-2-4-9-23/h5-7,12-15,20,23,27H,2-4,8-11,16-17H2,1H3,(H,44,45)(H,39,40,43)/b18-12+
InChIKeyKCZPTKCCIYBXQZ-LDADJPATSA-N
XLogP8.72
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.62
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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-enoic acid with MolForge

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Related Compounds

(E)-3-[2,6-dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119107
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119174
3-[2,6-Dichloro-4-[[4-[3-(3,3-dimethylbutyl)-2-fluorophenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 74018193
3-[2,6-Dichloro-4-[[4-[2-fluoro-3-(3-propoxypropyl)phenyl]-5-morpholin-4-yl-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 74018234
3,5-dichloro-N-[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]-4-[(E)-3,3-dihydroxy-2-methylprop-1-enyl]benzamide
CID 134342801
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
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
(E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-[1-(3,3-difluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 134342903
(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl)-4-[2-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 134343069
5-[2-[[3,5-dichloro-4-[(E)-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 139298545
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
(E)-3-[2,6-dichloro-4-[[4-(4-chlorothiophen-2-yl)-5-[1-(3-fluorocyclobutyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 139298559

Frequently Asked Questions

What is the IUPAC name of (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-enoic acid?
The IUPAC name of (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-enoic acid (CID 134342857) is (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-enoic acid.
What is the SMILES notation for (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-enoic acid?
The canonical SMILES for (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-enoic acid is C/C(=C\c1c(Cl)cc(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)c(N3CC4CCN(C5CCCCC5)C4C3)s2)cc1Cl)C(=O)O.
What is the InChIKey of (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-enoic acid?
The InChIKey is KCZPTKCCIYBXQZ-LDADJPATSA-N. The full InChI is InChI=1S/C33H33Cl2F3N4O3S/c1-18(31(44)45)12-24-25(34)14-21(15-26(24)35)29(43)40-32-39-28(19-6-5-7-22(13-19)33(36,37)38)30(46-32)41-16-20-10-11-42(27(20)17-41)23-8-3-2-4-9-23/h5-7,12-15,20,23,27H,2-4,8-11,16-17H2,1H3,(H,44,45)(H,39,40,43)/b18-12+.
What are the key properties of (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-enoic acid?
(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-enoic acid has a molecular weight of 693.62 g/mol, XLogP of 8.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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-enoic acid is sourced from PubChem (CID 134342857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).