[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-isoindol-1-yl] 2,2,2-trifluoroacetate

C21H17ClF3N3O3S — CID 67281564

IUPAC[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-isoindol-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CNC4OC(=O)C(F)(F)F)s2)cc1Cl
InChIInChI=1S/C21H17ClF3N3O3S/c1-10(2)30-16-6-4-12(8-15(16)22)19-28-27-18(32-19)11-3-5-14-13(7-11)9-26-17(14)31-20(29)21(23,24)25/h3-8,10,17,26H,9H2,1-2H3
InChIKeyDURLNGFRTUFRPK-UHFFFAOYSA-N
MW483.90 g/mol
LogP5.52
Rot. Bonds5

About [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-isoindol-1-yl] 2,2,2-trifluoroacetate

[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-isoindol-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67281564) has the molecular formula C21H17ClF3N3O3S and a molecular weight of 483.90 g/mol. Its IUPAC name is [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-isoindol-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-isoindol-1-yl] 2,2,2-trifluoroacetate
PubChem CID67281564
Molecular FormulaC21H17ClF3N3O3S
Molecular Weight483.90 g/mol
Exact Mass483.06
IUPAC Name[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-isoindol-1-yl] 2,2,2-trifluoroacetate
SMILESCC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CNC4OC(=O)C(F)(F)F)s2)cc1Cl
InChIInChI=1S/C21H17ClF3N3O3S/c1-10(2)30-16-6-4-12(8-15(16)22)19-28-27-18(32-19)11-3-5-14-13(7-11)9-26-17(14)31-20(29)21(23,24)25/h3-8,10,17,26H,9H2,1-2H3
InChIKeyDURLNGFRTUFRPK-UHFFFAOYSA-N
XLogP5.52
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.90
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-isoindol-1-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

2-(3-chloro-4-propan-2-yloxyphenyl)-5-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)-1,3,4-thiadiazole
CID 49841684
5-(5-{3-Chloro-4-[(1-methylethyl)oxy]phenyl}-1,3,4-thiadiazol-2-yl)-2,3-dihydro-1h-isoindole trifluoroacetic acid salt
CID 49841926
[6-[5-(3-Chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-5-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl] 2,2,2-trifluoroacetate
CID 57506013
1-[[3-[5-(3-Chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 66981774
4-[4-[3-[5-(3-Chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]butanoic acid;2,2,2-trifluoroacetic acid
CID 66981879
1-[[3-[5-(3-Chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 66981892
1-[[3-[5-(3-Chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 66981909
1-[2-[3-[5-(3-Chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 66981961
1-[2-[3-[5-(3-Chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 66982093
1-[2-[3-[5-(3-Chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]ethyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 66982097
6-(5-{3-Chloro-4-[(1-methylethyl)oxy]phenyl}-1,3,4-thiadiazol-2-yl)-5-methyl-1,2,3,4-tetrahydroisoquinoline trifluoroacetate
CID 67285071
(2,2,2-Trifluoroacetyl) 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoate
CID 87223919

Frequently Asked Questions

What is the IUPAC name of [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-isoindol-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-isoindol-1-yl] 2,2,2-trifluoroacetate (CID 67281564) is [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-isoindol-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-isoindol-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-isoindol-1-yl] 2,2,2-trifluoroacetate is CC(C)Oc1ccc(-c2nnc(-c3ccc4c(c3)CNC4OC(=O)C(F)(F)F)s2)cc1Cl.
What is the InChIKey of [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-isoindol-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is DURLNGFRTUFRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O3S/c1-10(2)30-16-6-4-12(8-15(16)22)19-28-27-18(32-19)11-3-5-14-13(7-11)9-26-17(14)31-20(29)21(23,24)25/h3-8,10,17,26H,9H2,1-2H3.
What are the key properties of [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-isoindol-1-yl] 2,2,2-trifluoroacetate?
[5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-isoindol-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 483.90 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1H-isoindol-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67281564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).