3-[4-[(6-cyclohexylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid

C21H23F2NO3S — CID 74222445

IUPAC3-[4-[(6-cyclohexylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2cccc(SC3CCCCC3)n2)c(F)c1
InChIInChI=1S/C21H23F2NO3S/c22-17-11-14(9-10-20(25)26)12-18(23)21(17)27-13-15-5-4-8-19(24-15)28-16-6-2-1-3-7-16/h4-5,8,11-12,16H,1-3,6-7,9-10,13H2,(H,25,26)
InChIKeyOIXFZRROPMVDMC-UHFFFAOYSA-N
MW407.48 g/mol
LogP5.38
Rot. Bonds8

About 3-[4-[(6-cyclohexylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid

3-[4-[(6-cyclohexylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 74222445) has the molecular formula C21H23F2NO3S and a molecular weight of 407.48 g/mol. Its IUPAC name is 3-[4-[(6-cyclohexylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(6-cyclohexylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid
PubChem CID74222445
Molecular FormulaC21H23F2NO3S
Molecular Weight407.48 g/mol
Exact Mass407.14
IUPAC Name3-[4-[(6-cyclohexylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2cccc(SC3CCCCC3)n2)c(F)c1
InChIInChI=1S/C21H23F2NO3S/c22-17-11-14(9-10-20(25)26)12-18(23)21(17)27-13-15-5-4-8-19(24-15)28-16-6-2-1-3-7-16/h4-5,8,11-12,16H,1-3,6-7,9-10,13H2,(H,25,26)
InChIKeyOIXFZRROPMVDMC-UHFFFAOYSA-N
XLogP5.38
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.48
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(6-cyclohexylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid with MolForge

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Related Compounds

(E)-3-{3-[4-(4-Methoxy-phenyl)-butoxy]-6-phenylsulfanylmethyl-pyridin-2-yl}-acrylic acid
CID 10694814
3-[3-Chloro-4-(6-cyclopropylmethylsulfanyl-pyridin-2-ylmethoxy)-phenyl]-propionic acid
CID 90118275
2,2-Dideuterio-3-[4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 155547604
2-[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanylacetic Acid
CID 2139032
3-{6-(2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethylsulfanyl}-benzoic acid
CID 9959228
3-{6-((E)-2-Carboxy-vinyl)-5-[4-(4-methoxy-phenyl)-butoxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 10346127
3-{6-(2-Carboxy-vinyl)-5-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-ylmethanesulfinyl}-benzoic acid
CID 14977924
3-{3-[8-(4-Methoxy-phenyl)-octyloxy]-6-phenylsulfanylmethyl-pyridin-2-yl}-acrylic acid
CID 14977939
3-[3-[8-(4-Methoxy-phenyl)-octyloxy]-6-(3-methoxy-phenylsulfanylmethyl)-pyridin-2-yl]-acrylic acid
CID 23257889
3-{6-Benzenesulfinylmethyl-3-[8-(4-methoxy-phenyl)-octyloxy]-pyridin-2-yl}-acrylic acid
CID 23257894
3-{[3-Cyano-6-(4-propoxyphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}propanoic acid
CID 3584933
4-[4-(6-Cyclobutylsulfanyl-2-pyridinyl)-2-fluorophenoxy]butanoic acid
CID 121447319

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6-cyclohexylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[(6-cyclohexylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid (CID 74222445) is 3-[4-[(6-cyclohexylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(6-cyclohexylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[(6-cyclohexylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid is O=C(O)CCc1cc(F)c(OCc2cccc(SC3CCCCC3)n2)c(F)c1.
What is the InChIKey of 3-[4-[(6-cyclohexylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid?
The InChIKey is OIXFZRROPMVDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3S/c22-17-11-14(9-10-20(25)26)12-18(23)21(17)27-13-15-5-4-8-19(24-15)28-16-6-2-1-3-7-16/h4-5,8,11-12,16H,1-3,6-7,9-10,13H2,(H,25,26).
What are the key properties of 3-[4-[(6-cyclohexylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid?
3-[4-[(6-cyclohexylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 407.48 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(6-cyclohexylsulfanyl-2-pyridinyl)methoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 74222445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).