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

C30H34F3NO6 — CID 59659197

IUPAC(2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid
SMILESCc1cccc(-c2nc(COC[C@H]3CCC[C@@H](OC[C@H](OCc4ccc(C(F)(F)F)cc4)C(=O)O)C3)c(C)o2)c1
InChIInChI=1S/C30H34F3NO6/c1-19-5-3-7-23(13-19)28-34-26(20(2)40-28)17-37-15-22-6-4-8-25(14-22)38-18-27(29(35)36)39-16-21-9-11-24(12-10-21)30(31,32)33/h3,5,7,9-13,22,25,27H,4,6,8,14-18H2,1-2H3,(H,35,36)/t22-,25+,27-/m0/s1
InChIKeyHXAVIGJRKGAOAC-RWUBSVTLSA-N
MW561.60 g/mol
LogP6.74
Rot. Bonds12

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

(2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid (PubChem CID 59659197) has the molecular formula C30H34F3NO6 and a molecular weight of 561.60 g/mol. Its IUPAC name is (2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid
PubChem CID59659197
Molecular FormulaC30H34F3NO6
Molecular Weight561.60 g/mol
Exact Mass561.23
IUPAC Name(2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid
SMILESCc1cccc(-c2nc(COC[C@H]3CCC[C@@H](OC[C@H](OCc4ccc(C(F)(F)F)cc4)C(=O)O)C3)c(C)o2)c1
InChIInChI=1S/C30H34F3NO6/c1-19-5-3-7-23(13-19)28-34-26(20(2)40-28)17-37-15-22-6-4-8-25(14-22)38-18-27(29(35)36)39-16-21-9-11-24(12-10-21)30(31,32)33/h3,5,7,9-13,22,25,27H,4,6,8,14-18H2,1-2H3,(H,35,36)/t22-,25+,27-/m0/s1
InChIKeyHXAVIGJRKGAOAC-RWUBSVTLSA-N
XLogP6.74
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.60
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid?
The IUPAC name of (2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid (CID 59659197) is (2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid.
What is the SMILES notation for (2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid?
The canonical SMILES for (2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid is Cc1cccc(-c2nc(COC[C@H]3CCC[C@@H](OC[C@H](OCc4ccc(C(F)(F)F)cc4)C(=O)O)C3)c(C)o2)c1.
What is the InChIKey of (2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid?
The InChIKey is HXAVIGJRKGAOAC-RWUBSVTLSA-N. The full InChI is InChI=1S/C30H34F3NO6/c1-19-5-3-7-23(13-19)28-34-26(20(2)40-28)17-37-15-22-6-4-8-25(14-22)38-18-27(29(35)36)39-16-21-9-11-24(12-10-21)30(31,32)33/h3,5,7,9-13,22,25,27H,4,6,8,14-18H2,1-2H3,(H,35,36)/t22-,25+,27-/m0/s1.
What are the key properties of (2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid?
(2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid has a molecular weight of 561.60 g/mol, XLogP of 6.74, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid is sourced from PubChem (CID 59659197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).