3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid

C24H30F3NO6 — CID 59659280

About 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid

3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid (PubChem CID 59659280) has the molecular formula C24H30F3NO6 and a molecular weight of 485.50 g/mol. Its IUPAC name is 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
• PubChem CID: 59659280
• Molecular Formula: C24H30F3NO6
• Molecular Weight: 485.50 g/mol
• Exact Mass: 485.20
• IUPAC Name: 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
• SMILES: CCCOC(CO[C@@H]1CCC[C@H](OCc2nc(-c3cccc(C(F)(F)F)c3)oc2C)C1)C(=O)O
• InChI: InChI=1S/C24H30F3NO6/c1-3-10-31-21(23(29)30)14-33-19-9-5-8-18(12-19)32-13-20-15(2)34-22(28-20)16-6-4-7-17(11-16)24(25,26)27/h4,6-7,11,18-19,21H,3,5,8-10,12-14H2,1-2H3,(H,29,30)/t18-,19+,21?/m0/s1
• InChIKey: YTAGWZUNCHKJNH-KTVLMBSMSA-N
• XLogP: 5.39
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid?

The IUPAC name of 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid (CID 59659280) is 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid.

What is the SMILES notation for 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid?

The canonical SMILES for 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid is CCCOC(CO[C@@H]1CCC[C@H](OCc2nc(-c3cccc(C(F)(F)F)c3)oc2C)C1)C(=O)O.

What is the InChIKey of 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid?

The InChIKey is YTAGWZUNCHKJNH-KTVLMBSMSA-N. The full InChI is InChI=1S/C24H30F3NO6/c1-3-10-31-21(23(29)30)14-33-19-9-5-8-18(12-19)32-13-20-15(2)34-22(28-20)16-6-4-7-17(11-16)24(25,26)27/h4,6-7,11,18-19,21H,3,5,8-10,12-14H2,1-2H3,(H,29,30)/t18-,19+,21?/m0/s1.

What are the key properties of 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid?

3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid has a molecular weight of 485.50 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid is sourced from PubChem (CID 59659280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).