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

C26H34F3NO5 — CID 11504220

IUPAC2-methyl-2-[[(1R,3S)-3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
SMILESCC(C)c1oc(-c2cccc(C(F)(F)F)c2)nc1COC[C@H]1CCC[C@@H](COC(C)(C)C(=O)O)C1
InChIInChI=1S/C26H34F3NO5/c1-16(2)22-21(30-23(35-22)19-9-6-10-20(12-19)26(27,28)29)15-33-13-17-7-5-8-18(11-17)14-34-25(3,4)24(31)32/h6,9-10,12,16-18H,5,7-8,11,13-15H2,1-4H3,(H,31,32)/t17-,18+/m0/s1
InChIKeyTYLBDHIQTHNSPA-ZWKOTPCHSA-N
MW497.55 g/mol
LogP6.69
Rot. Bonds10

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

2-methyl-2-[[(1R,3S)-3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid (PubChem CID 11504220) has the molecular formula C26H34F3NO5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-methyl-2-[[(1R,3S)-3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[(1R,3S)-3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
PubChem CID11504220
Molecular FormulaC26H34F3NO5
Molecular Weight497.55 g/mol
Exact Mass497.24
IUPAC Name2-methyl-2-[[(1R,3S)-3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid
SMILESCC(C)c1oc(-c2cccc(C(F)(F)F)c2)nc1COC[C@H]1CCC[C@@H](COC(C)(C)C(=O)O)C1
InChIInChI=1S/C26H34F3NO5/c1-16(2)22-21(30-23(35-22)19-9-6-10-20(12-19)26(27,28)29)15-33-13-17-7-5-8-18(11-17)14-34-25(3,4)24(31)32/h6,9-10,12,16-18H,5,7-8,11,13-15H2,1-4H3,(H,31,32)/t17-,18+/m0/s1
InChIKeyTYLBDHIQTHNSPA-ZWKOTPCHSA-N
XLogP6.69
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[(1R,3S)-3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[[(1R,3S)-3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid (CID 11504220) is 2-methyl-2-[[(1R,3S)-3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[[(1R,3S)-3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[[(1R,3S)-3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid is CC(C)c1oc(-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-[[(1R,3S)-3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid?
The InChIKey is TYLBDHIQTHNSPA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C26H34F3NO5/c1-16(2)22-21(30-23(35-22)19-9-6-10-20(12-19)26(27,28)29)15-33-13-17-7-5-8-18(11-17)14-34-25(3,4)24(31)32/h6,9-10,12,16-18H,5,7-8,11,13-15H2,1-4H3,(H,31,32)/t17-,18+/m0/s1.
What are the key properties of 2-methyl-2-[[(1R,3S)-3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid?
2-methyl-2-[[(1R,3S)-3-[[5-propan-2-yl-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 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[(1R,3S)-3-[[5-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxymethyl]cyclohexyl]methoxy]propanoic acid is sourced from PubChem (CID 11504220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).