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

C29H32F3NO6 — CID 59659204

IUPAC(2R)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid
SMILESCc1cccc(-c2nc(CO[C@H]3CCC[C@@H](OC[C@@H](OCc4ccc(C(F)(F)F)cc4)C(=O)O)C3)c(C)o2)c1
InChIInChI=1S/C29H32F3NO6/c1-18-5-3-6-21(13-18)27-33-25(19(2)39-27)16-36-23-7-4-8-24(14-23)37-17-26(28(34)35)38-15-20-9-11-22(12-10-20)29(30,31)32/h3,5-6,9-13,23-24,26H,4,7-8,14-17H2,1-2H3,(H,34,35)/t23-,24+,26+/m0/s1
InChIKeyYXXSKPPRENBIBF-BFLUCZKCSA-N
MW547.57 g/mol
LogP6.49
Rot. Bonds11

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

(2R)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid (PubChem CID 59659204) has the molecular formula C29H32F3NO6 and a molecular weight of 547.57 g/mol. Its IUPAC name is (2R)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid.

Molecular Properties

Compound Name(2R)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid
PubChem CID59659204
Molecular FormulaC29H32F3NO6
Molecular Weight547.57 g/mol
Exact Mass547.22
IUPAC Name(2R)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid
SMILESCc1cccc(-c2nc(CO[C@H]3CCC[C@@H](OC[C@@H](OCc4ccc(C(F)(F)F)cc4)C(=O)O)C3)c(C)o2)c1
InChIInChI=1S/C29H32F3NO6/c1-18-5-3-6-21(13-18)27-33-25(19(2)39-27)16-36-23-7-4-8-24(14-23)37-17-26(28(34)35)38-15-20-9-11-22(12-10-20)29(30,31)32/h3,5-6,9-13,23-24,26H,4,7-8,14-17H2,1-2H3,(H,34,35)/t23-,24+,26+/m0/s1
InChIKeyYXXSKPPRENBIBF-BFLUCZKCSA-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 (2R)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid?
The IUPAC name of (2R)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid (CID 59659204) is (2R)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid.
What is the SMILES notation for (2R)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid?
The canonical SMILES for (2R)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid is Cc1cccc(-c2nc(CO[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 (2R)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid?
The InChIKey is YXXSKPPRENBIBF-BFLUCZKCSA-N. The full InChI is InChI=1S/C29H32F3NO6/c1-18-5-3-6-21(13-18)27-33-25(19(2)39-27)16-36-23-7-4-8-24(14-23)37-17-26(28(34)35)38-15-20-9-11-22(12-10-20)29(30,31)32/h3,5-6,9-13,23-24,26H,4,7-8,14-17H2,1-2H3,(H,34,35)/t23-,24+,26+/m0/s1.
What are the key properties of (2R)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid?
(2R)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(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 (2R)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-[[4-(trifluoromethyl)phenyl]methoxy]propanoic acid is sourced from PubChem (CID 59659204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).