3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid

C22H18F5NO3S — CID 85472359

IUPAC3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESCCc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIInChI=1S/C22H18F5NO3S/c1-2-12-3-6-14(7-4-12)19-15(21(32-28-19)22(25,26)27)11-31-20-16(23)9-13(10-17(20)24)5-8-18(29)30/h3-4,6-7,9-10H,2,5,8,11H2,1H3,(H,29,30)
InChIKeyFJPIOINYQQVVHV-UHFFFAOYSA-N
MW471.45 g/mol
LogP6.27
Rot. Bonds8

About 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid

3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 85472359) has the molecular formula C22H18F5NO3S and a molecular weight of 471.45 g/mol. Its IUPAC name is 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
PubChem CID85472359
Molecular FormulaC22H18F5NO3S
Molecular Weight471.45 g/mol
Exact Mass471.09
IUPAC Name3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESCCc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1
InChIInChI=1S/C22H18F5NO3S/c1-2-12-3-6-14(7-4-12)19-15(21(32-28-19)22(25,26)27)11-31-20-16(23)9-13(10-17(20)24)5-8-18(29)30/h3-4,6-7,9-10H,2,5,8,11H2,1H3,(H,29,30)
InChIKeyFJPIOINYQQVVHV-UHFFFAOYSA-N
XLogP6.27
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid (CID 85472359) is 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid is CCc1ccc(-c2nsc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1.
What is the InChIKey of 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The InChIKey is FJPIOINYQQVVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5NO3S/c1-2-12-3-6-14(7-4-12)19-15(21(32-28-19)22(25,26)27)11-31-20-16(23)9-13(10-17(20)24)5-8-18(29)30/h3-4,6-7,9-10H,2,5,8,11H2,1H3,(H,29,30).
What are the key properties of 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 471.45 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(4-ethylphenyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 85472359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).