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

C26H34F3NO5 — CID 162581985

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

2-methyl-2-[[(1S,3R)-3-[[5-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid (PubChem CID 162581985) has the molecular formula C26H34F3NO5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-methyl-2-[[(1S,3R)-3-[[5-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[(1S,3R)-3-[[5-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
• PubChem CID: 162581985
• Molecular Formula: C26H34F3NO5
• Molecular Weight: 497.55 g/mol
• Exact Mass: 497.24
• IUPAC Name: 2-methyl-2-[[(1S,3R)-3-[[5-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
• SMILES: CCCc1oc(-c2cccc(C(F)(F)F)c2)nc1COC[C@@H]1CCC[C@H](COC(C)(C)C(=O)O)C1
• InChI: InChI=1S/C26H34F3NO5/c1-4-7-22-21(30-23(35-22)19-10-6-11-20(13-19)26(27,28)29)16-33-14-17-8-5-9-18(12-17)15-34-25(2,3)24(31)32/h6,10-11,13,17-18H,4-5,7-9,12,14-16H2,1-3H3,(H,31,32)/t17-,18+/m1/s1
• InChIKey: ZWDCDJDMQVOCOA-MSOLQXFVSA-N
• XLogP: 6.52
• TPSA: 81.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.55
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-methyl-2-[[(1S,3R)-3-[[5-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid (CID 162581985) is 2-methyl-2-[[(1S,3R)-3-[[5-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid.

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

The canonical SMILES for 2-methyl-2-[[(1S,3R)-3-[[5-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid is CCCc1oc(-c2cccc(C(F)(F)F)c2)nc1COC[C@@H]1CCC[C@H](COC(C)(C)C(=O)O)C1.

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

The InChIKey is ZWDCDJDMQVOCOA-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H34F3NO5/c1-4-7-22-21(30-23(35-22)19-10-6-11-20(13-19)26(27,28)29)16-33-14-17-8-5-9-18(12-17)15-34-25(2,3)24(31)32/h6,10-11,13,17-18H,4-5,7-9,12,14-16H2,1-3H3,(H,31,32)/t17-,18+/m1/s1.

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

2-methyl-2-[[(1S,3R)-3-[[5-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid has a molecular weight of 497.55 g/mol, XLogP of 6.52, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[(1S,3R)-3-[[5-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid is sourced from PubChem (CID 162581985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).