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

C29H32F3NO6 — CID 59659184

IUPAC3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[2-(trifluoromethyl)phenyl]methoxy]propanoic acid
SMILESCc1cccc(-c2nc(CO[C@H]3CCC[C@@H](OCC(OCc4ccccc4C(F)(F)F)C(=O)O)C3)c(C)o2)c1
InChIInChI=1S/C29H32F3NO6/c1-18-7-5-9-20(13-18)27-33-25(19(2)39-27)16-36-22-10-6-11-23(14-22)37-17-26(28(34)35)38-15-21-8-3-4-12-24(21)29(30,31)32/h3-5,7-9,12-13,22-23,26H,6,10-11,14-17H2,1-2H3,(H,34,35)/t22-,23+,26?/m0/s1
InChIKeyGPUNDHQYVUIIKS-MXKXXCEUSA-N
MW547.57 g/mol
LogP6.49
Rot. Bonds11

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

3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[2-(trifluoromethyl)phenyl]methoxy]propanoic acid (PubChem CID 59659184) has the molecular formula C29H32F3NO6 and a molecular weight of 547.57 g/mol. Its IUPAC name is 3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[2-(trifluoromethyl)phenyl]methoxy]propanoic acid.

Molecular Properties

Compound Name3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[2-(trifluoromethyl)phenyl]methoxy]propanoic acid
PubChem CID59659184
Molecular FormulaC29H32F3NO6
Molecular Weight547.57 g/mol
Exact Mass547.22
IUPAC Name3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[2-(trifluoromethyl)phenyl]methoxy]propanoic acid
SMILESCc1cccc(-c2nc(CO[C@H]3CCC[C@@H](OCC(OCc4ccccc4C(F)(F)F)C(=O)O)C3)c(C)o2)c1
InChIInChI=1S/C29H32F3NO6/c1-18-7-5-9-20(13-18)27-33-25(19(2)39-27)16-36-22-10-6-11-23(14-22)37-17-26(28(34)35)38-15-21-8-3-4-12-24(21)29(30,31)32/h3-5,7-9,12-13,22-23,26H,6,10-11,14-17H2,1-2H3,(H,34,35)/t22-,23+,26?/m0/s1
InChIKeyGPUNDHQYVUIIKS-MXKXXCEUSA-N
XLogP6.49
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[2-(trifluoromethyl)phenyl]methoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[2-(trifluoromethyl)phenyl]methoxy]propanoic acid?
The IUPAC name of 3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[2-(trifluoromethyl)phenyl]methoxy]propanoic acid (CID 59659184) is 3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[2-(trifluoromethyl)phenyl]methoxy]propanoic acid.
What is the SMILES notation for 3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[2-(trifluoromethyl)phenyl]methoxy]propanoic acid?
The canonical SMILES for 3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[2-(trifluoromethyl)phenyl]methoxy]propanoic acid is Cc1cccc(-c2nc(CO[C@H]3CCC[C@@H](OCC(OCc4ccccc4C(F)(F)F)C(=O)O)C3)c(C)o2)c1.
What is the InChIKey of 3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[2-(trifluoromethyl)phenyl]methoxy]propanoic acid?
The InChIKey is GPUNDHQYVUIIKS-MXKXXCEUSA-N. The full InChI is InChI=1S/C29H32F3NO6/c1-18-7-5-9-20(13-18)27-33-25(19(2)39-27)16-36-22-10-6-11-23(14-22)37-17-26(28(34)35)38-15-21-8-3-4-12-24(21)29(30,31)32/h3-5,7-9,12-13,22-23,26H,6,10-11,14-17H2,1-2H3,(H,34,35)/t22-,23+,26?/m0/s1.
What are the key properties of 3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[2-(trifluoromethyl)phenyl]methoxy]propanoic acid?
3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[2-(trifluoromethyl)phenyl]methoxy]propanoic acid has a molecular weight of 547.57 g/mol, XLogP of 6.49, 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-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[2-(trifluoromethyl)phenyl]methoxy]propanoic acid is sourced from PubChem (CID 59659184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).