3-[7-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid

C25H24F3NO3S — CID 85472363

IUPAC3-[7-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid
SMILESCCc1ccc(-c2nsc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c3c2CCC3)cc1
InChIInChI=1S/C25H24F3NO3S/c1-2-15-6-8-17(9-7-15)23-20(24(33-29-23)25(26,27)28)14-32-21-12-10-16(11-13-22(30)31)18-4-3-5-19(18)21/h6-10,12H,2-5,11,13-14H2,1H3,(H,30,31)
InChIKeyMTHFLLSNNOHVJH-UHFFFAOYSA-N
MW475.53 g/mol
LogP6.48
Rot. Bonds8

About 3-[7-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid

3-[7-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid (PubChem CID 85472363) has the molecular formula C25H24F3NO3S and a molecular weight of 475.53 g/mol. Its IUPAC name is 3-[7-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid
PubChem CID85472363
Molecular FormulaC25H24F3NO3S
Molecular Weight475.53 g/mol
Exact Mass475.14
IUPAC Name3-[7-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid
SMILESCCc1ccc(-c2nsc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c3c2CCC3)cc1
InChIInChI=1S/C25H24F3NO3S/c1-2-15-6-8-17(9-7-15)23-20(24(33-29-23)25(26,27)28)14-32-21-12-10-16(11-13-22(30)31)18-4-3-5-19(18)21/h6-10,12H,2-5,11,13-14H2,1H3,(H,30,31)
InChIKeyMTHFLLSNNOHVJH-UHFFFAOYSA-N
XLogP6.48
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 78426052
CID 78426052
CID 85472359
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CID 85472618
CID 85472618
CID 90417528
CID 90417528
CID 90418067
CID 90418067
CID 90418139
CID 90418139
CID 90418333
CID 90418333
CID 90418476
CID 90418476
CID 90418513
CID 90418513
CID 90418650
CID 90418650
CID 90418651
CID 90418651
CID 90418653
CID 90418653

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid?
The IUPAC name of 3-[7-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid (CID 85472363) is 3-[7-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid.
What is the SMILES notation for 3-[7-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid?
The canonical SMILES for 3-[7-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid is CCc1ccc(-c2nsc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c3c2CCC3)cc1.
What is the InChIKey of 3-[7-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid?
The InChIKey is MTHFLLSNNOHVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3NO3S/c1-2-15-6-8-17(9-7-15)23-20(24(33-29-23)25(26,27)28)14-32-21-12-10-16(11-13-22(30)31)18-4-3-5-19(18)21/h6-10,12H,2-5,11,13-14H2,1H3,(H,30,31).
What are the key properties of 3-[7-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid?
3-[7-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid has a molecular weight of 475.53 g/mol, XLogP of 6.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid is sourced from PubChem (CID 85472363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).