ethane;6-(hydroxymethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;2-(3-methylcyclobutyl)-1,3,4-thiadiazole

C25H28F3N3O2S — CID 178119452

IUPACethane;6-(hydroxymethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;2-(3-methylcyclobutyl)-1,3,4-thiadiazole
SMILESCC.CC1CC(c2nncs2)C1.O=C1c2cc(CO)cc(C(F)(F)F)c2CN1c1ccccc1
InChIInChI=1S/C16H12F3NO2.C7H10N2S.C2H6/c17-16(18,19)14-7-10(9-21)6-12-13(14)8-20(15(12)22)11-4-2-1-3-5-11;1-5-2-6(3-5)7-9-8-4-10-7;1-2/h1-7,21H,8-9H2;4-6H,2-3H2,1H3;1-2H3
InChIKeyCESJGJDEDDLQES-UHFFFAOYSA-N
MW491.58 g/mol
LogP6.44
Rot. Bonds3

About ethane;6-(hydroxymethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;2-(3-methylcyclobutyl)-1,3,4-thiadiazole

ethane;6-(hydroxymethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;2-(3-methylcyclobutyl)-1,3,4-thiadiazole (PubChem CID 178119452) has the molecular formula C25H28F3N3O2S and a molecular weight of 491.58 g/mol. Its IUPAC name is ethane;6-(hydroxymethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;2-(3-methylcyclobutyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Nameethane;6-(hydroxymethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;2-(3-methylcyclobutyl)-1,3,4-thiadiazole
PubChem CID178119452
Molecular FormulaC25H28F3N3O2S
Molecular Weight491.58 g/mol
Exact Mass491.19
IUPAC Nameethane;6-(hydroxymethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;2-(3-methylcyclobutyl)-1,3,4-thiadiazole
SMILESCC.CC1CC(c2nncs2)C1.O=C1c2cc(CO)cc(C(F)(F)F)c2CN1c1ccccc1
InChIInChI=1S/C16H12F3NO2.C7H10N2S.C2H6/c17-16(18,19)14-7-10(9-21)6-12-13(14)8-20(15(12)22)11-4-2-1-3-5-11;1-5-2-6(3-5)7-9-8-4-10-7;1-2/h1-7,21H,8-9H2;4-6H,2-3H2,1H3;1-2H3
InChIKeyCESJGJDEDDLQES-UHFFFAOYSA-N
XLogP6.44
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-fluoropropan-2-yl)phenyl]-6-(hydroxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
CID 178120068
6-(chloromethyl)-2-(3-cyclopropylphenyl)-4-(trifluoromethyl)-3H-isoindol-1-one;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
CID 178119557
6-(morpholin-4-ylmethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155324550
N-[(Z)-2-amino-3-hydrazinylprop-2-enyl]-N-[2-[[3-oxo-2-phenyl-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]ethyl]prop-2-enamide;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
CID 178120083
6-[1-[(1-but-2-ynoylpyrrolidin-2-yl)methylamino]ethyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;ethane;4-methyl-3-(3-methylcyclobutyl)-1,2,4-triazole
CID 178119904
6-[(5-methylhex-5-en-2-ylamino)methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178119525
6-(hydroxymethyl)-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)-5-oxaspiro[3.4]octan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178119317
2-phenyl-6-[(5-prop-2-enoyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178119576
6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165410713
2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)phenyl]phenyl]-6-(oxan-4-yloxymethyl)-4-(trifluoromethyl)-3H-isoindol-1-one
CID 165411148
6-[[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]methyl]-2-[3-[3,3-difluoro-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155435235
2-[3-[3-(hydroxymethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 175574425

Frequently Asked Questions

What is the IUPAC name of ethane;6-(hydroxymethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;2-(3-methylcyclobutyl)-1,3,4-thiadiazole?
The IUPAC name of ethane;6-(hydroxymethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;2-(3-methylcyclobutyl)-1,3,4-thiadiazole (CID 178119452) is ethane;6-(hydroxymethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;2-(3-methylcyclobutyl)-1,3,4-thiadiazole.
What is the SMILES notation for ethane;6-(hydroxymethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;2-(3-methylcyclobutyl)-1,3,4-thiadiazole?
The canonical SMILES for ethane;6-(hydroxymethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;2-(3-methylcyclobutyl)-1,3,4-thiadiazole is CC.CC1CC(c2nncs2)C1.O=C1c2cc(CO)cc(C(F)(F)F)c2CN1c1ccccc1.
What is the InChIKey of ethane;6-(hydroxymethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;2-(3-methylcyclobutyl)-1,3,4-thiadiazole?
The InChIKey is CESJGJDEDDLQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2.C7H10N2S.C2H6/c17-16(18,19)14-7-10(9-21)6-12-13(14)8-20(15(12)22)11-4-2-1-3-5-11;1-5-2-6(3-5)7-9-8-4-10-7;1-2/h1-7,21H,8-9H2;4-6H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;6-(hydroxymethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;2-(3-methylcyclobutyl)-1,3,4-thiadiazole?
ethane;6-(hydroxymethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;2-(3-methylcyclobutyl)-1,3,4-thiadiazole has a molecular weight of 491.58 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(hydroxymethyl)-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one;2-(3-methylcyclobutyl)-1,3,4-thiadiazole is sourced from PubChem (CID 178119452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).