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

C24H20F3N3O2S — CID 178118913

IUPAC2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
SMILESCc1snnc1[C@@H](c1cccc(N2Cc3c(cc(C=O)cc3C(F)(F)F)C2=O)c1)C1CCC1
InChIInChI=1S/C24H20F3N3O2S/c1-13-22(28-29-33-13)21(15-4-2-5-15)16-6-3-7-17(10-16)30-11-19-18(23(30)32)8-14(12-31)9-20(19)24(25,26)27/h3,6-10,12,15,21H,2,4-5,11H2,1H3/t21-/m1/s1
InChIKeyXBGKESZTSWCCMM-OAQYLSRUSA-N
MW471.50 g/mol
LogP5.77
Rot. Bonds5

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

2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde (PubChem CID 178118913) has the molecular formula C24H20F3N3O2S and a molecular weight of 471.50 g/mol. Its IUPAC name is 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde.

Molecular Properties

Compound Name2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
PubChem CID178118913
Molecular FormulaC24H20F3N3O2S
Molecular Weight471.50 g/mol
Exact Mass471.12
IUPAC Name2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
SMILESCc1snnc1[C@@H](c1cccc(N2Cc3c(cc(C=O)cc3C(F)(F)F)C2=O)c1)C1CCC1
InChIInChI=1S/C24H20F3N3O2S/c1-13-22(28-29-33-13)21(15-4-2-5-15)16-6-3-7-17(10-16)30-11-19-18(23(30)32)8-14(12-31)9-20(19)24(25,26)27/h3,6-10,12,15,21H,2,4-5,11H2,1H3/t21-/m1/s1
InChIKeyXBGKESZTSWCCMM-OAQYLSRUSA-N
XLogP5.77
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 55.77
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-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
The IUPAC name of 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde (CID 178118913) is 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde.
What is the SMILES notation for 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
The canonical SMILES for 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde is Cc1snnc1[C@@H](c1cccc(N2Cc3c(cc(C=O)cc3C(F)(F)F)C2=O)c1)C1CCC1.
What is the InChIKey of 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
The InChIKey is XBGKESZTSWCCMM-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H20F3N3O2S/c1-13-22(28-29-33-13)21(15-4-2-5-15)16-6-3-7-17(10-16)30-11-19-18(23(30)32)8-14(12-31)9-20(19)24(25,26)27/h3,6-10,12,15,21H,2,4-5,11H2,1H3/t21-/m1/s1.
What are the key properties of 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde has a molecular weight of 471.50 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde is sourced from PubChem (CID 178118913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).