3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid

C20H13F6NO3 — CID 155491000

IUPAC3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C20H13F6NO3/c21-19(22,23)13-8-12(9-14(10-13)20(24,25)26)18-17(11-4-2-1-3-5-11)27-15(30-18)6-7-16(28)29/h1-5,8-10H,6-7H2,(H,28,29)
InChIKeyKMMWBOHSOIDNLP-UHFFFAOYSA-N
MW429.32 g/mol
LogP6.06
Rot. Bonds5

About 3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid

3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid (PubChem CID 155491000) has the molecular formula C20H13F6NO3 and a molecular weight of 429.32 g/mol. Its IUPAC name is 3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid
PubChem CID155491000
Molecular FormulaC20H13F6NO3
Molecular Weight429.32 g/mol
Exact Mass429.08
IUPAC Name3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C20H13F6NO3/c21-19(22,23)13-8-12(9-14(10-13)20(24,25)26)18-17(11-4-2-1-3-5-11)27-15(30-18)6-7-16(28)29/h1-5,8-10H,6-7H2,(H,28,29)
InChIKeyKMMWBOHSOIDNLP-UHFFFAOYSA-N
XLogP6.06
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.32
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid (CID 155491000) is 3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid is O=C(O)CCc1nc(-c2ccccc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1.
What is the InChIKey of 3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid?
The InChIKey is KMMWBOHSOIDNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6NO3/c21-19(22,23)13-8-12(9-14(10-13)20(24,25)26)18-17(11-4-2-1-3-5-11)27-15(30-18)6-7-16(28)29/h1-5,8-10H,6-7H2,(H,28,29).
What are the key properties of 3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid?
3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid has a molecular weight of 429.32 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3,5-bis(trifluoromethyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid is sourced from PubChem (CID 155491000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).