5-[[5-(4-chlorophenyl)-2-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrol-3-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

C21H19ClF3NO4 — CID 169230129

IUPAC5-[[5-(4-chlorophenyl)-2-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrol-3-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(Cc2cc(-c3ccc(Cl)cc3)[nH]c2C2(C(F)(F)F)CC2)C(=O)O1
InChIInChI=1S/C21H19ClF3NO4/c1-19(2)29-17(27)14(18(28)30-19)9-12-10-15(11-3-5-13(22)6-4-11)26-16(12)20(7-8-20)21(23,24)25/h3-6,10,14,26H,7-9H2,1-2H3
InChIKeyQBQAKPOMVSYNBS-UHFFFAOYSA-N
MW441.83 g/mol
LogP4.92
Rot. Bonds4

About 5-[[5-(4-chlorophenyl)-2-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrol-3-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[5-(4-chlorophenyl)-2-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrol-3-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 169230129) has the molecular formula C21H19ClF3NO4 and a molecular weight of 441.83 g/mol. Its IUPAC name is 5-[[5-(4-chlorophenyl)-2-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrol-3-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(4-chlorophenyl)-2-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrol-3-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID169230129
Molecular FormulaC21H19ClF3NO4
Molecular Weight441.83 g/mol
Exact Mass441.10
IUPAC Name5-[[5-(4-chlorophenyl)-2-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrol-3-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(Cc2cc(-c3ccc(Cl)cc3)[nH]c2C2(C(F)(F)F)CC2)C(=O)O1
InChIInChI=1S/C21H19ClF3NO4/c1-19(2)29-17(27)14(18(28)30-19)9-12-10-15(11-3-5-13(22)6-4-11)26-16(12)20(7-8-20)21(23,24)25/h3-6,10,14,26H,7-9H2,1-2H3
InChIKeyQBQAKPOMVSYNBS-UHFFFAOYSA-N
XLogP4.92
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.83
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[[5-(4-chlorophenyl)-2-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrol-3-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione 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-[[5-(4-chlorophenyl)-2-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrol-3-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[5-(4-chlorophenyl)-2-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrol-3-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 169230129) is 5-[[5-(4-chlorophenyl)-2-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrol-3-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[5-(4-chlorophenyl)-2-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrol-3-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[5-(4-chlorophenyl)-2-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrol-3-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(Cc2cc(-c3ccc(Cl)cc3)[nH]c2C2(C(F)(F)F)CC2)C(=O)O1.
What is the InChIKey of 5-[[5-(4-chlorophenyl)-2-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrol-3-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is QBQAKPOMVSYNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3NO4/c1-19(2)29-17(27)14(18(28)30-19)9-12-10-15(11-3-5-13(22)6-4-11)26-16(12)20(7-8-20)21(23,24)25/h3-6,10,14,26H,7-9H2,1-2H3.
What are the key properties of 5-[[5-(4-chlorophenyl)-2-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrol-3-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[5-(4-chlorophenyl)-2-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrol-3-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 441.83 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-chlorophenyl)-2-[1-(trifluoromethyl)cyclopropyl]-1H-pyrrol-3-yl]methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 169230129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).