6-(hydroxymethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C24H22F3N3O2S — CID 178118959

IUPAC6-(hydroxymethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1snnc1C1(c2cccc(N3Cc4c(cc(CO)cc4C(F)(F)F)C3=O)c2)CC(C)C1
InChIInChI=1S/C24H22F3N3O2S/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/h3-8,13,31H,9-12H2,1-2H3
InChIKeyOQABBHMLCMRGIJ-UHFFFAOYSA-N
MW473.52 g/mol
LogP5.23
Rot. Bonds4

About 6-(hydroxymethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-(hydroxymethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178118959) has the molecular formula C24H22F3N3O2S and a molecular weight of 473.52 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID178118959
Molecular FormulaC24H22F3N3O2S
Molecular Weight473.52 g/mol
Exact Mass473.14
IUPAC Name6-(hydroxymethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCc1snnc1C1(c2cccc(N3Cc4c(cc(CO)cc4C(F)(F)F)C3=O)c2)CC(C)C1
InChIInChI=1S/C24H22F3N3O2S/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/h3-8,13,31H,9-12H2,1-2H3
InChIKeyOQABBHMLCMRGIJ-UHFFFAOYSA-N
XLogP5.23
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.52
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-(hydroxymethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178118959) is 6-(hydroxymethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-(hydroxymethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-(hydroxymethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cc1snnc1C1(c2cccc(N3Cc4c(cc(CO)cc4C(F)(F)F)C3=O)c2)CC(C)C1.
What is the InChIKey of 6-(hydroxymethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is OQABBHMLCMRGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2S/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/h3-8,13,31H,9-12H2,1-2H3.
What are the key properties of 6-(hydroxymethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-(hydroxymethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 473.52 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2-[3-[3-methyl-1-(5-methylthiadiazol-4-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178118959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).