3-[4-[[2-(1,3-thiazol-5-ylmethyl)cyclohexen-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid

C21H22F3NO3S — CID 162702516

IUPAC3-[4-[[2-(1,3-thiazol-5-ylmethyl)cyclohexen-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC2=C(Cc3cncs3)CCCC2)cc1C(F)(F)F
InChIInChI=1S/C21H22F3NO3S/c22-21(23,24)19-10-17(7-5-14(19)6-8-20(26)27)28-12-16-4-2-1-3-15(16)9-18-11-25-13-29-18/h5,7,10-11,13H,1-4,6,8-9,12H2,(H,26,27)
InChIKeyGUVDBHNPWMITER-UHFFFAOYSA-N
MW425.47 g/mol
LogP5.67
Rot. Bonds8

About 3-[4-[[2-(1,3-thiazol-5-ylmethyl)cyclohexen-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid

3-[4-[[2-(1,3-thiazol-5-ylmethyl)cyclohexen-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 162702516) has the molecular formula C21H22F3NO3S and a molecular weight of 425.47 g/mol. Its IUPAC name is 3-[4-[[2-(1,3-thiazol-5-ylmethyl)cyclohexen-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(1,3-thiazol-5-ylmethyl)cyclohexen-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID162702516
Molecular FormulaC21H22F3NO3S
Molecular Weight425.47 g/mol
Exact Mass425.13
IUPAC Name3-[4-[[2-(1,3-thiazol-5-ylmethyl)cyclohexen-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC2=C(Cc3cncs3)CCCC2)cc1C(F)(F)F
InChIInChI=1S/C21H22F3NO3S/c22-21(23,24)19-10-17(7-5-14(19)6-8-20(26)27)28-12-16-4-2-1-3-15(16)9-18-11-25-13-29-18/h5,7,10-11,13H,1-4,6,8-9,12H2,(H,26,27)
InChIKeyGUVDBHNPWMITER-UHFFFAOYSA-N
XLogP5.67
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(+/-)-3-[4-(4'-Trifluoromethyl-biphenyl-3-ylmethoxy)-phenyl]-3-(thiazol-2-yl)-propionic acid
CID 59132613
4-[2-(1,3-Thiazol-5-yl)ethoxy]benzoic acid
CID 13457598
US10227360, Example 45
CID 118326561
3-[3-(2-Fluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533491
3-[3-Fluoro-5-[3-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533569
3-[3-(2-Fluoro-3-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533577
3-[3-(2,5-Difluoro-4-methoxyphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 118533598
3-[3-[2-Methoxy-5-(trifluoromethoxy)phenyl]phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 121225051
3-[3-Fluoro-5-(2-methoxy-5-methylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 121225082
3-[3-Fluoro-5-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(5-methyl-1,3-thiazol-2-yl)propanoic acid
CID 121225100
3-[3-(2-Fluoro-5-propoxyphenyl)phenyl]-3-(1,3-thiazol-2-yl)propanoic acid
CID 86302138
3-(1,3-Thiazol-2-yl)-3-[3-[3-(2,2,2-trifluoroethoxy)phenyl]phenyl]propanoic acid
CID 118533536

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(1,3-thiazol-5-ylmethyl)cyclohexen-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(1,3-thiazol-5-ylmethyl)cyclohexen-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid (CID 162702516) is 3-[4-[[2-(1,3-thiazol-5-ylmethyl)cyclohexen-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(1,3-thiazol-5-ylmethyl)cyclohexen-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(1,3-thiazol-5-ylmethyl)cyclohexen-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid is O=C(O)CCc1ccc(OCC2=C(Cc3cncs3)CCCC2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-[[2-(1,3-thiazol-5-ylmethyl)cyclohexen-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is GUVDBHNPWMITER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3S/c22-21(23,24)19-10-17(7-5-14(19)6-8-20(26)27)28-12-16-4-2-1-3-15(16)9-18-11-25-13-29-18/h5,7,10-11,13H,1-4,6,8-9,12H2,(H,26,27).
What are the key properties of 3-[4-[[2-(1,3-thiazol-5-ylmethyl)cyclohexen-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
3-[4-[[2-(1,3-thiazol-5-ylmethyl)cyclohexen-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 425.47 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(1,3-thiazol-5-ylmethyl)cyclohexen-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 162702516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).