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

C19H12ClF5N2O3S — CID 91810822

IUPAC3-[4-[[3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cn3)nsc2C(F)(F)F)c(F)c1
InChIInChI=1S/C19H12ClF5N2O3S/c20-10-2-3-14(26-7-10)16-11(18(31-27-16)19(23,24)25)8-30-17-12(21)5-9(6-13(17)22)1-4-15(28)29/h2-3,5-7H,1,4,8H2,(H,28,29)
InChIKeyWANWQDLXFHWERB-UHFFFAOYSA-N
MW478.83 g/mol
LogP5.75
Rot. Bonds7

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

3-[4-[[3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 91810822) has the molecular formula C19H12ClF5N2O3S and a molecular weight of 478.83 g/mol. Its IUPAC name is 3-[4-[[3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
PubChem CID91810822
Molecular FormulaC19H12ClF5N2O3S
Molecular Weight478.83 g/mol
Exact Mass478.02
IUPAC Name3-[4-[[3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cn3)nsc2C(F)(F)F)c(F)c1
InChIInChI=1S/C19H12ClF5N2O3S/c20-10-2-3-14(26-7-10)16-11(18(31-27-16)19(23,24)25)8-30-17-12(21)5-9(6-13(17)22)1-4-15(28)29/h2-3,5-7H,1,4,8H2,(H,28,29)
InChIKeyWANWQDLXFHWERB-UHFFFAOYSA-N
XLogP5.75
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.83
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid (CID 91810822) is 3-[4-[[3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid is O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cn3)nsc2C(F)(F)F)c(F)c1.
What is the InChIKey of 3-[4-[[3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The InChIKey is WANWQDLXFHWERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF5N2O3S/c20-10-2-3-14(26-7-10)16-11(18(31-27-16)19(23,24)25)8-30-17-12(21)5-9(6-13(17)22)1-4-15(28)29/h2-3,5-7H,1,4,8H2,(H,28,29).
What are the key properties of 3-[4-[[3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
3-[4-[[3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 478.83 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(5-chloro-2-pyridinyl)-5-(trifluoromethyl)-1,2-thiazol-4-yl]methoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 91810822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).