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

C24H22F3N3O2S — CID 178119438

IUPACcyclobutane;2-[3-[(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
SMILESC1CCC1.Cc1snnc1Cc1cccc(N2Cc3c(cc(C=O)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C20H14F3N3O2S.C4H8/c1-11-18(24-25-29-11)8-12-3-2-4-14(5-12)26-9-16-15(19(26)28)6-13(10-27)7-17(16)20(21,22)23;1-2-4-3-1/h2-7,10H,8-9H2,1H3;1-4H2
InChIKeyDGNDMZYTKUOQOU-UHFFFAOYSA-N
MW473.52 g/mol
LogP5.99
Rot. Bonds4

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

cyclobutane;2-[3-[(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde (PubChem CID 178119438) has the molecular formula C24H22F3N3O2S and a molecular weight of 473.52 g/mol. Its IUPAC name is cyclobutane;2-[3-[(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde.

Molecular Properties

Compound Namecyclobutane;2-[3-[(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
PubChem CID178119438
Molecular FormulaC24H22F3N3O2S
Molecular Weight473.52 g/mol
Exact Mass473.14
IUPAC Namecyclobutane;2-[3-[(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
SMILESC1CCC1.Cc1snnc1Cc1cccc(N2Cc3c(cc(C=O)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C20H14F3N3O2S.C4H8/c1-11-18(24-25-29-11)8-12-3-2-4-14(5-12)26-9-16-15(19(26)28)6-13(10-27)7-17(16)20(21,22)23;1-2-4-3-1/h2-7,10H,8-9H2,1H3;1-4H2
InChIKeyDGNDMZYTKUOQOU-UHFFFAOYSA-N
XLogP5.99
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 55.99
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 cyclobutane;2-[3-[(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
The IUPAC name of cyclobutane;2-[3-[(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde (CID 178119438) is cyclobutane;2-[3-[(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde.
What is the SMILES notation for cyclobutane;2-[3-[(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
The canonical SMILES for cyclobutane;2-[3-[(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde is C1CCC1.Cc1snnc1Cc1cccc(N2Cc3c(cc(C=O)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of cyclobutane;2-[3-[(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
The InChIKey is DGNDMZYTKUOQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S.C4H8/c1-11-18(24-25-29-11)8-12-3-2-4-14(5-12)26-9-16-15(19(26)28)6-13(10-27)7-17(16)20(21,22)23;1-2-4-3-1/h2-7,10H,8-9H2,1H3;1-4H2.
What are the key properties of cyclobutane;2-[3-[(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
cyclobutane;2-[3-[(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde has a molecular weight of 473.52 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;2-[3-[(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde is sourced from PubChem (CID 178119438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).