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

C25H32F3NO5 — CID 11634434

IUPAC2-[[(1S,3R)-3-[[5-ethyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
SMILESCCc1oc(-c2cccc(C(F)(F)F)c2)nc1COC[C@@H]1CCC[C@H](COC(C)(C)C(=O)O)C1
InChIInChI=1S/C25H32F3NO5/c1-4-21-20(29-22(34-21)18-9-6-10-19(12-18)25(26,27)28)15-32-13-16-7-5-8-17(11-16)14-33-24(2,3)23(30)31/h6,9-10,12,16-17H,4-5,7-8,11,13-15H2,1-3H3,(H,30,31)/t16-,17+/m1/s1
InChIKeyKCZUTOPZGJIHKD-SJORKVTESA-N
MW483.53 g/mol
LogP6.13
Rot. Bonds10

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

2-[[(1S,3R)-3-[[5-ethyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid (PubChem CID 11634434) has the molecular formula C25H32F3NO5 and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-[[(1S,3R)-3-[[5-ethyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[(1S,3R)-3-[[5-ethyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
PubChem CID11634434
Molecular FormulaC25H32F3NO5
Molecular Weight483.53 g/mol
Exact Mass483.22
IUPAC Name2-[[(1S,3R)-3-[[5-ethyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
SMILESCCc1oc(-c2cccc(C(F)(F)F)c2)nc1COC[C@@H]1CCC[C@H](COC(C)(C)C(=O)O)C1
InChIInChI=1S/C25H32F3NO5/c1-4-21-20(29-22(34-21)18-9-6-10-19(12-18)25(26,27)28)15-32-13-16-7-5-8-17(11-16)14-33-24(2,3)23(30)31/h6,9-10,12,16-17H,4-5,7-8,11,13-15H2,1-3H3,(H,30,31)/t16-,17+/m1/s1
InChIKeyKCZUTOPZGJIHKD-SJORKVTESA-N
XLogP6.13
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R)-3-[[5-ethyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[(1S,3R)-3-[[5-ethyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid (CID 11634434) is 2-[[(1S,3R)-3-[[5-ethyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[(1S,3R)-3-[[5-ethyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[(1S,3R)-3-[[5-ethyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid is CCc1oc(-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-[[(1S,3R)-3-[[5-ethyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
The InChIKey is KCZUTOPZGJIHKD-SJORKVTESA-N. The full InChI is InChI=1S/C25H32F3NO5/c1-4-21-20(29-22(34-21)18-9-6-10-19(12-18)25(26,27)28)15-32-13-16-7-5-8-17(11-16)14-33-24(2,3)23(30)31/h6,9-10,12,16-17H,4-5,7-8,11,13-15H2,1-3H3,(H,30,31)/t16-,17+/m1/s1.
What are the key properties of 2-[[(1S,3R)-3-[[5-ethyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid?
2-[[(1S,3R)-3-[[5-ethyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid has a molecular weight of 483.53 g/mol, XLogP of 6.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R)-3-[[5-ethyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11634434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).