3-[4-[2-[2,5-bis(trifluoromethyl)phenoxy]propanoylamino]phenyl]butanoic acid

C21H19F6NO4 — CID 88560266

IUPAC3-[4-[2-[2,5-bis(trifluoromethyl)phenoxy]propanoylamino]phenyl]butanoic acid
SMILESCC(Oc1cc(C(F)(F)F)ccc1C(F)(F)F)C(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C21H19F6NO4/c1-11(9-18(29)30)13-3-6-15(7-4-13)28-19(31)12(2)32-17-10-14(20(22,23)24)5-8-16(17)21(25,26)27/h3-8,10-12H,9H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyVQKUXPBTNRWHIM-UHFFFAOYSA-N
MW463.37 g/mol
LogP5.71
Rot. Bonds7

About 3-[4-[2-[2,5-bis(trifluoromethyl)phenoxy]propanoylamino]phenyl]butanoic acid

3-[4-[2-[2,5-bis(trifluoromethyl)phenoxy]propanoylamino]phenyl]butanoic acid (PubChem CID 88560266) has the molecular formula C21H19F6NO4 and a molecular weight of 463.37 g/mol. Its IUPAC name is 3-[4-[2-[2,5-bis(trifluoromethyl)phenoxy]propanoylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2,5-bis(trifluoromethyl)phenoxy]propanoylamino]phenyl]butanoic acid
PubChem CID88560266
Molecular FormulaC21H19F6NO4
Molecular Weight463.37 g/mol
Exact Mass463.12
IUPAC Name3-[4-[2-[2,5-bis(trifluoromethyl)phenoxy]propanoylamino]phenyl]butanoic acid
SMILESCC(Oc1cc(C(F)(F)F)ccc1C(F)(F)F)C(=O)Nc1ccc(C(C)CC(=O)O)cc1
InChIInChI=1S/C21H19F6NO4/c1-11(9-18(29)30)13-3-6-15(7-4-13)28-19(31)12(2)32-17-10-14(20(22,23)24)5-8-16(17)21(25,26)27/h3-8,10-12H,9H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyVQKUXPBTNRWHIM-UHFFFAOYSA-N
XLogP5.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2,5-bis(trifluoromethyl)phenoxy]propanoylamino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[2-[2,5-bis(trifluoromethyl)phenoxy]propanoylamino]phenyl]butanoic acid (CID 88560266) is 3-[4-[2-[2,5-bis(trifluoromethyl)phenoxy]propanoylamino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[2-[2,5-bis(trifluoromethyl)phenoxy]propanoylamino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[2-[2,5-bis(trifluoromethyl)phenoxy]propanoylamino]phenyl]butanoic acid is CC(Oc1cc(C(F)(F)F)ccc1C(F)(F)F)C(=O)Nc1ccc(C(C)CC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-[2,5-bis(trifluoromethyl)phenoxy]propanoylamino]phenyl]butanoic acid?
The InChIKey is VQKUXPBTNRWHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6NO4/c1-11(9-18(29)30)13-3-6-15(7-4-13)28-19(31)12(2)32-17-10-14(20(22,23)24)5-8-16(17)21(25,26)27/h3-8,10-12H,9H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 3-[4-[2-[2,5-bis(trifluoromethyl)phenoxy]propanoylamino]phenyl]butanoic acid?
3-[4-[2-[2,5-bis(trifluoromethyl)phenoxy]propanoylamino]phenyl]butanoic acid has a molecular weight of 463.37 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2,5-bis(trifluoromethyl)phenoxy]propanoylamino]phenyl]butanoic acid is sourced from PubChem (CID 88560266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).