(2R)-2-ethoxy-3-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid

C26H25F3N2O4 — CID 70688172

IUPAC(2R)-2-ethoxy-3-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
SMILESCCO[C@H](Cc1ccc2c(c1)cc(C)n2Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C(=O)O
InChIInChI=1S/C26H25F3N2O4/c1-4-34-23(25(32)33)13-17-5-10-22-19(12-17)11-15(2)31(22)14-21-16(3)35-24(30-21)18-6-8-20(9-7-18)26(27,28)29/h5-12,23H,4,13-14H2,1-3H3,(H,32,33)/t23-/m1/s1
InChIKeyVHDZXMLOJYTMRT-HSZRJFAPSA-N
MW486.49 g/mol
LogP6.01
Rot. Bonds8

About (2R)-2-ethoxy-3-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid

(2R)-2-ethoxy-3-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid (PubChem CID 70688172) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is (2R)-2-ethoxy-3-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-ethoxy-3-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
PubChem CID70688172
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Name(2R)-2-ethoxy-3-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid
SMILESCCO[C@H](Cc1ccc2c(c1)cc(C)n2Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C(=O)O
InChIInChI=1S/C26H25F3N2O4/c1-4-34-23(25(32)33)13-17-5-10-22-19(12-17)11-15(2)31(22)14-21-16(3)35-24(30-21)18-6-8-20(9-7-18)26(27,28)29/h5-12,23H,4,13-14H2,1-3H3,(H,32,33)/t23-/m1/s1
InChIKeyVHDZXMLOJYTMRT-HSZRJFAPSA-N
XLogP6.01
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethoxy-3-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
The IUPAC name of (2R)-2-ethoxy-3-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid (CID 70688172) is (2R)-2-ethoxy-3-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid.
What is the SMILES notation for (2R)-2-ethoxy-3-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
The canonical SMILES for (2R)-2-ethoxy-3-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid is CCO[C@H](Cc1ccc2c(c1)cc(C)n2Cc1nc(-c2ccc(C(F)(F)F)cc2)oc1C)C(=O)O.
What is the InChIKey of (2R)-2-ethoxy-3-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
The InChIKey is VHDZXMLOJYTMRT-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-4-34-23(25(32)33)13-17-5-10-22-19(12-17)11-15(2)31(22)14-21-16(3)35-24(30-21)18-6-8-20(9-7-18)26(27,28)29/h5-12,23H,4,13-14H2,1-3H3,(H,32,33)/t23-/m1/s1.
What are the key properties of (2R)-2-ethoxy-3-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid?
(2R)-2-ethoxy-3-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid has a molecular weight of 486.49 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethoxy-3-[2-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]indol-5-yl]propanoic acid is sourced from PubChem (CID 70688172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).