2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde

C24H20F3N3O2S — CID 178119138

IUPAC2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
SMILESCc1snnc1C1(c2cccc(N3Cc4c(cc(C=O)cc4C(F)(F)F)C3=O)c2)CC(C)C1
InChIInChI=1S/C24H20F3N3O2S/c1-13-9-23(10-13,21-14(2)33-29-28-21)16-4-3-5-17(8-16)30-11-19-18(22(30)32)6-15(12-31)7-20(19)24(25,26)27/h3-8,12-13H,9-11H2,1-2H3
InChIKeyXCXUJZTZOHMXTR-UHFFFAOYSA-N
MW471.50 g/mol
LogP5.55
Rot. Bonds4

About 2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde

2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde (PubChem CID 178119138) has the molecular formula C24H20F3N3O2S and a molecular weight of 471.50 g/mol. Its IUPAC name is 2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde.

Molecular Properties

Compound Name2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
PubChem CID178119138
Molecular FormulaC24H20F3N3O2S
Molecular Weight471.50 g/mol
Exact Mass471.12
IUPAC Name2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
SMILESCc1snnc1C1(c2cccc(N3Cc4c(cc(C=O)cc4C(F)(F)F)C3=O)c2)CC(C)C1
InChIInChI=1S/C24H20F3N3O2S/c1-13-9-23(10-13,21-14(2)33-29-28-21)16-4-3-5-17(8-16)30-11-19-18(22(30)32)6-15(12-31)7-20(19)24(25,26)27/h3-8,12-13H,9-11H2,1-2H3
InChIKeyXCXUJZTZOHMXTR-UHFFFAOYSA-N
XLogP5.55
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
The IUPAC name of 2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde (CID 178119138) is 2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde.
What is the SMILES notation for 2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
The canonical SMILES for 2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde is Cc1snnc1C1(c2cccc(N3Cc4c(cc(C=O)cc4C(F)(F)F)C3=O)c2)CC(C)C1.
What is the InChIKey of 2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
The InChIKey is XCXUJZTZOHMXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2S/c1-13-9-23(10-13,21-14(2)33-29-28-21)16-4-3-5-17(8-16)30-11-19-18(22(30)32)6-15(12-31)7-20(19)24(25,26)27/h3-8,12-13H,9-11H2,1-2H3.
What are the key properties of 2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde has a molecular weight of 471.50 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde is sourced from PubChem (CID 178119138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).