2-[3-[(2R)-1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C20H16F3N3OS — CID 139350465

IUPAC2-[3-[(2R)-1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncs1)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C20H16F3N3OS/c1-12(8-18-25-24-11-28-18)13-4-2-5-14(9-13)26-10-16-15(19(26)27)6-3-7-17(16)20(21,22)23/h2-7,9,11-12H,8,10H2,1H3/t12-/m1/s1
InChIKeyZXDUNMAAQFZBCN-GFCCVEGCSA-N
MW403.43 g/mol
LogP5.06
Rot. Bonds4

About 2-[3-[(2R)-1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[(2R)-1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139350465) has the molecular formula C20H16F3N3OS and a molecular weight of 403.43 g/mol. Its IUPAC name is 2-[3-[(2R)-1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(2R)-1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139350465
Molecular FormulaC20H16F3N3OS
Molecular Weight403.43 g/mol
Exact Mass403.10
IUPAC Name2-[3-[(2R)-1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@H](Cc1nncs1)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C20H16F3N3OS/c1-12(8-18-25-24-11-28-18)13-4-2-5-14(9-13)26-10-16-15(19(26)27)6-3-7-17(16)20(21,22)23/h2-7,9,11-12H,8,10H2,1H3/t12-/m1/s1
InChIKeyZXDUNMAAQFZBCN-GFCCVEGCSA-N
XLogP5.06
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(2R)-1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350507
2,6-difluoro-N-methyl-N-[4-[2-methyl-5-(1,3,4-thiadiazol-2-yl)phenyl]phenyl]benzamide
CID 117877070
2-[3-[1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350467
2-[3-[1-(1,3,4-oxadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350509
2-[3-[2-(1,3,4-thiadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360910
2-[3-[2-(1,3,4-oxadiazol-2-yl)ethyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361208
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(2R)-1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139350465) is 2-[3-[(2R)-1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[(2R)-1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(2R)-1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@H](Cc1nncs1)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[3-[(2R)-1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is ZXDUNMAAQFZBCN-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H16F3N3OS/c1-12(8-18-25-24-11-28-18)13-4-2-5-14(9-13)26-10-16-15(19(26)27)6-3-7-17(16)20(21,22)23/h2-7,9,11-12H,8,10H2,1H3/t12-/m1/s1.
What are the key properties of 2-[3-[(2R)-1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[(2R)-1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 403.43 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-1-(1,3,4-thiadiazol-2-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139350465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).