(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C33H31Cl2F3N4O3S — CID 175138506

IUPAC(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]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(N3C=C4C(CCN4C4CCCCC4)C3)s2)cc1Cl)C(=O)O
InChIInChI=1S/C33H31Cl2F3N4O3S/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/h5-7,12-15,17,20,23H,2-4,8-11,16H2,1H3,(H,44,45)(H,39,40,43)/b18-12+
InChIKeyIKIRGUHNOWICJW-LDADJPATSA-N
MW691.60 g/mol
LogP9.19
Rot. Bonds7

About (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]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-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 175138506) has the molecular formula C33H31Cl2F3N4O3S and a molecular weight of 691.60 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]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-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID175138506
Molecular FormulaC33H31Cl2F3N4O3S
Molecular Weight691.60 g/mol
Exact Mass690.14
IUPAC Name(E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]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(N3C=C4C(CCN4C4CCCCC4)C3)s2)cc1Cl)C(=O)O
InChIInChI=1S/C33H31Cl2F3N4O3S/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/h5-7,12-15,17,20,23H,2-4,8-11,16H2,1H3,(H,44,45)(H,39,40,43)/b18-12+
InChIKeyIKIRGUHNOWICJW-LDADJPATSA-N
XLogP9.19
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.60
LogP ≤ 59.19
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-tetrahydropyrrolo[2,3-c]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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]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-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 175138506) is (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]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-tetrahydropyrrolo[2,3-c]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-tetrahydropyrrolo[2,3-c]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(N3C=C4C(CCN4C4CCCCC4)C3)s2)cc1Cl)C(=O)O.
What is the InChIKey of (E)-3-[2,6-dichloro-4-[[5-(1-cyclohexyl-2,3,3a,4-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is IKIRGUHNOWICJW-LDADJPATSA-N. The full InChI is InChI=1S/C33H31Cl2F3N4O3S/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/h5-7,12-15,17,20,23H,2-4,8-11,16H2,1H3,(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-tetrahydropyrrolo[2,3-c]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-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 691.60 g/mol, XLogP of 9.19, 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-tetrahydropyrrolo[2,3-c]pyrrol-5-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 175138506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).