5-cyclohexyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C23H27F3N2O5 — CID 5156721

IUPAC5-cyclohexyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)NC(c2ccc(OC(F)(F)F)cc2)C2C(=O)N(C3CCCCC3)C(=O)C21
InChIInChI=1S/C23H27F3N2O5/c1-12(2)22(21(31)32)17-16(19(29)28(20(17)30)14-6-4-3-5-7-14)18(27-22)13-8-10-15(11-9-13)33-23(24,25)26/h8-12,14,16-18,27H,3-7H2,1-2H3,(H,31,32)
InChIKeyJSVRUYFEGMVIAV-UHFFFAOYSA-N
MW468.47 g/mol
LogP3.64
Rot. Bonds5

About 5-cyclohexyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-cyclohexyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 5156721) has the molecular formula C23H27F3N2O5 and a molecular weight of 468.47 g/mol. Its IUPAC name is 5-cyclohexyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclohexyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID5156721
Molecular FormulaC23H27F3N2O5
Molecular Weight468.47 g/mol
Exact Mass468.19
IUPAC Name5-cyclohexyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)NC(c2ccc(OC(F)(F)F)cc2)C2C(=O)N(C3CCCCC3)C(=O)C21
InChIInChI=1S/C23H27F3N2O5/c1-12(2)22(21(31)32)17-16(19(29)28(20(17)30)14-6-4-3-5-7-14)18(27-22)13-8-10-15(11-9-13)33-23(24,25)26/h8-12,14,16-18,27H,3-7H2,1-2H3,(H,31,32)
InChIKeyJSVRUYFEGMVIAV-UHFFFAOYSA-N
XLogP3.64
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-cyclohexyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-cyclohexyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 5156721) is 5-cyclohexyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-cyclohexyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-cyclohexyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is CC(C)C1(C(=O)O)NC(c2ccc(OC(F)(F)F)cc2)C2C(=O)N(C3CCCCC3)C(=O)C21.
What is the InChIKey of 5-cyclohexyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is JSVRUYFEGMVIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O5/c1-12(2)22(21(31)32)17-16(19(29)28(20(17)30)14-6-4-3-5-7-14)18(27-22)13-8-10-15(11-9-13)33-23(24,25)26/h8-12,14,16-18,27H,3-7H2,1-2H3,(H,31,32).
What are the key properties of 5-cyclohexyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-cyclohexyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 468.47 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-4,6-dioxo-3-propan-2-yl-1-[4-(trifluoromethoxy)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 5156721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).