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

C19H17F4NO3S — CID 139479942

IUPAC3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCC2=C(c3cncs3)CCC(F)(F)C2)c(F)c1
InChIInChI=1S/C19H17F4NO3S/c20-14-5-11(1-2-17(25)26)6-15(21)18(14)27-9-12-7-19(22,23)4-3-13(12)16-8-24-10-28-16/h5-6,8,10H,1-4,7,9H2,(H,25,26)
InChIKeyNBZCWTVZRRCXRL-UHFFFAOYSA-N
MW415.41 g/mol
LogP5.09
Rot. Bonds7

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

3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid (PubChem CID 139479942) has the molecular formula C19H17F4NO3S and a molecular weight of 415.41 g/mol. Its IUPAC name is 3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid
PubChem CID139479942
Molecular FormulaC19H17F4NO3S
Molecular Weight415.41 g/mol
Exact Mass415.09
IUPAC Name3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCC2=C(c3cncs3)CCC(F)(F)C2)c(F)c1
InChIInChI=1S/C19H17F4NO3S/c20-14-5-11(1-2-17(25)26)6-15(21)18(14)27-9-12-7-19(22,23)4-3-13(12)16-8-24-10-28-16/h5-6,8,10H,1-4,7,9H2,(H,25,26)
InChIKeyNBZCWTVZRRCXRL-UHFFFAOYSA-N
XLogP5.09
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 13457598
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CID 118533491
CID 118533491
CID 118533598
CID 118533598
CID 121225052
CID 121225052
CID 121225082
CID 121225082
CID 121225100
CID 121225100
CID 23136369
CID 23136369
CID 23354754
CID 23354754
CID 45380738
CID 45380738
CID 59132795
CID 59132795
CID 67380642
CID 67380642

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid (CID 139479942) is 3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid is O=C(O)CCc1cc(F)c(OCC2=C(c3cncs3)CCC(F)(F)C2)c(F)c1.
What is the InChIKey of 3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
The InChIKey is NBZCWTVZRRCXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO3S/c20-14-5-11(1-2-17(25)26)6-15(21)18(14)27-9-12-7-19(22,23)4-3-13(12)16-8-24-10-28-16/h5-6,8,10H,1-4,7,9H2,(H,25,26).
What are the key properties of 3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid?
3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid has a molecular weight of 415.41 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5,5-difluoro-2-(1,3-thiazol-5-yl)cyclohexen-1-yl]methoxy]-3,5-difluorophenyl]propanoic acid is sourced from PubChem (CID 139479942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).