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

C18H14F6N4O3 — CID 138698907

IUPAC3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid
SMILESCc1noc(C)c1C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)O
InChIInChI=1S/C18H14F6N4O3/c1-8-14(9(2)31-27-8)13(16(29)30)6-28-7-25-15(26-28)10-3-11(17(19,20)21)5-12(4-10)18(22,23)24/h3-5,7,13H,6H2,1-2H3,(H,29,30)
InChIKeyFMWNRFFWHYXLFC-UHFFFAOYSA-N
MW448.32 g/mol
LogP4.46
Rot. Bonds5

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

3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid (PubChem CID 138698907) has the molecular formula C18H14F6N4O3 and a molecular weight of 448.32 g/mol. Its IUPAC name is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid
PubChem CID138698907
Molecular FormulaC18H14F6N4O3
Molecular Weight448.32 g/mol
Exact Mass448.10
IUPAC Name3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid
SMILESCc1noc(C)c1C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)O
InChIInChI=1S/C18H14F6N4O3/c1-8-14(9(2)31-27-8)13(16(29)30)6-28-7-25-15(26-28)10-3-11(17(19,20)21)5-12(4-10)18(22,23)24/h3-5,7,13H,6H2,1-2H3,(H,29,30)
InChIKeyFMWNRFFWHYXLFC-UHFFFAOYSA-N
XLogP4.46
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid?
The IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid (CID 138698907) is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid.
What is the SMILES notation for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid?
The canonical SMILES for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid is Cc1noc(C)c1C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)O.
What is the InChIKey of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid?
The InChIKey is FMWNRFFWHYXLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F6N4O3/c1-8-14(9(2)31-27-8)13(16(29)30)6-28-7-25-15(26-28)10-3-11(17(19,20)21)5-12(4-10)18(22,23)24/h3-5,7,13H,6H2,1-2H3,(H,29,30).
What are the key properties of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid?
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid has a molecular weight of 448.32 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid is sourced from PubChem (CID 138698907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).