2-(3-methylcyclobutyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

C22H20F3N3OS — CID 178118734

IUPAC2-(3-methylcyclobutyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC1CC(c2nncs2)C1.O=C1c2cccc(C(F)(F)F)c2CN1c1ccccc1
InChIInChI=1S/C15H10F3NO.C7H10N2S/c16-15(17,18)13-8-4-7-11-12(13)9-19(14(11)20)10-5-2-1-3-6-10;1-5-2-6(3-5)7-9-8-4-10-7/h1-8H,9H2;4-6H,2-3H2,1H3
InChIKeyCSQLSKGMNCCKCO-UHFFFAOYSA-N
MW431.48 g/mol
LogP5.92
Rot. Bonds2

About 2-(3-methylcyclobutyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one

2-(3-methylcyclobutyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 178118734) has the molecular formula C22H20F3N3OS and a molecular weight of 431.48 g/mol. Its IUPAC name is 2-(3-methylcyclobutyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3-methylcyclobutyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID178118734
Molecular FormulaC22H20F3N3OS
Molecular Weight431.48 g/mol
Exact Mass431.13
IUPAC Name2-(3-methylcyclobutyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCC1CC(c2nncs2)C1.O=C1c2cccc(C(F)(F)F)c2CN1c1ccccc1
InChIInChI=1S/C15H10F3NO.C7H10N2S/c16-15(17,18)13-8-4-7-11-12(13)9-19(14(11)20)10-5-2-1-3-6-10;1-5-2-6(3-5)7-9-8-4-10-7/h1-8H,9H2;4-6H,2-3H2,1H3
InChIKeyCSQLSKGMNCCKCO-UHFFFAOYSA-N
XLogP5.92
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylcyclobutyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-(3-methylcyclobutyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one (CID 178118734) is 2-(3-methylcyclobutyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(3-methylcyclobutyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(3-methylcyclobutyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is CC1CC(c2nncs2)C1.O=C1c2cccc(C(F)(F)F)c2CN1c1ccccc1.
What is the InChIKey of 2-(3-methylcyclobutyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is CSQLSKGMNCCKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3NO.C7H10N2S/c16-15(17,18)13-8-4-7-11-12(13)9-19(14(11)20)10-5-2-1-3-6-10;1-5-2-6(3-5)7-9-8-4-10-7/h1-8H,9H2;4-6H,2-3H2,1H3.
What are the key properties of 2-(3-methylcyclobutyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one?
2-(3-methylcyclobutyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 431.48 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclobutyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 178118734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).