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

C23H18F3N3O2S — CID 178119105

IUPAC2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
SMILESO=Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](c3nncs3)C3CCC3)c1)C2=O
InChIInChI=1S/C23H18F3N3O2S/c24-23(25,26)19-8-13(11-30)7-17-18(19)10-29(22(17)31)16-6-2-5-15(9-16)20(14-3-1-4-14)21-28-27-12-32-21/h2,5-9,11-12,14,20H,1,3-4,10H2/t20-/m1/s1
InChIKeyMEHOQLVNJOAAKO-HXUWFJFHSA-N
MW457.48 g/mol
LogP5.46
Rot. Bonds5

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

2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde (PubChem CID 178119105) has the molecular formula C23H18F3N3O2S and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde.

Molecular Properties

Compound Name2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
PubChem CID178119105
Molecular FormulaC23H18F3N3O2S
Molecular Weight457.48 g/mol
Exact Mass457.11
IUPAC Name2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
SMILESO=Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](c3nncs3)C3CCC3)c1)C2=O
InChIInChI=1S/C23H18F3N3O2S/c24-23(25,26)19-8-13(11-30)7-17-18(19)10-29(22(17)31)16-6-2-5-15(9-16)20(14-3-1-4-14)21-28-27-12-32-21/h2,5-9,11-12,14,20H,1,3-4,10H2/t20-/m1/s1
InChIKeyMEHOQLVNJOAAKO-HXUWFJFHSA-N
XLogP5.46
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(2R)-1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350465
2-[3-[1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350467
2-[3-[2-(1,3,4-thiadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360910
2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-6-[(1R)-1-(2-prop-2-enoyl-2,7-diazaspiro[3.4]octan-7-yl)ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118693
2-(3-methylcyclobutyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118734
2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[(1R)-1-[(5S)-2,7-diazaspiro[4.4]nonan-2-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118750
2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-[[(5S)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118826
tert-butyl (5S)-7-[[2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]-2,7-diazaspiro[4.4]nonane-2-carboxylate
CID 178118858
2-(cyclobutylmethyl)-1,3,4-thiadiazole;2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118893
2-[3-[(R)-cyclobutyl-(5-methylthiadiazol-4-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde
CID 178118913
2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-6-[(1S)-1-[(5S)-2-prop-2-enoyl-2,7-diazaspiro[4.4]nonan-7-yl]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118931
6-ethyl-2-[3-[3-methyl-1-(1,3,4-thiadiazol-2-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178118946

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
The IUPAC name of 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde (CID 178119105) is 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde.
What is the SMILES notation for 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
The canonical SMILES for 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde is O=Cc1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@H](c3nncs3)C3CCC3)c1)C2=O.
What is the InChIKey of 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
The InChIKey is MEHOQLVNJOAAKO-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H18F3N3O2S/c24-23(25,26)19-8-13(11-30)7-17-18(19)10-29(22(17)31)16-6-2-5-15(9-16)20(14-3-1-4-14)21-28-27-12-32-21/h2,5-9,11-12,14,20H,1,3-4,10H2/t20-/m1/s1.
What are the key properties of 2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde?
2-[3-[(R)-cyclobutyl(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde has a molecular weight of 457.48 g/mol, XLogP of 5.46, 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(1,3,4-thiadiazol-2-yl)methyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindole-5-carbaldehyde is sourced from PubChem (CID 178119105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).