3-[4-[2-[2-methyl-5-(trifluoromethyl)phenoxy]propanoylamino]phenyl]hex-4-ynoic acid

C23H22F3NO4 — CID 58031809

IUPAC3-[4-[2-[2-methyl-5-(trifluoromethyl)phenoxy]propanoylamino]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(NC(=O)C(C)Oc2cc(C(F)(F)F)ccc2C)cc1
InChIInChI=1S/C23H22F3NO4/c1-4-5-17(12-21(28)29)16-7-10-19(11-8-16)27-22(30)15(3)31-20-13-18(23(24,25)26)9-6-14(20)2/h6-11,13,15,17H,12H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyPCTCCUBWEGXXES-UHFFFAOYSA-N
MW433.43 g/mol
LogP5.00
Rot. Bonds7

About 3-[4-[2-[2-methyl-5-(trifluoromethyl)phenoxy]propanoylamino]phenyl]hex-4-ynoic acid

3-[4-[2-[2-methyl-5-(trifluoromethyl)phenoxy]propanoylamino]phenyl]hex-4-ynoic acid (PubChem CID 58031809) has the molecular formula C23H22F3NO4 and a molecular weight of 433.43 g/mol. Its IUPAC name is 3-[4-[2-[2-methyl-5-(trifluoromethyl)phenoxy]propanoylamino]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-methyl-5-(trifluoromethyl)phenoxy]propanoylamino]phenyl]hex-4-ynoic acid
PubChem CID58031809
Molecular FormulaC23H22F3NO4
Molecular Weight433.43 g/mol
Exact Mass433.15
IUPAC Name3-[4-[2-[2-methyl-5-(trifluoromethyl)phenoxy]propanoylamino]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(NC(=O)C(C)Oc2cc(C(F)(F)F)ccc2C)cc1
InChIInChI=1S/C23H22F3NO4/c1-4-5-17(12-21(28)29)16-7-10-19(11-8-16)27-22(30)15(3)31-20-13-18(23(24,25)26)9-6-14(20)2/h6-11,13,15,17H,12H2,1-3H3,(H,27,30)(H,28,29)
InChIKeyPCTCCUBWEGXXES-UHFFFAOYSA-N
XLogP5.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.43
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-methyl-5-(trifluoromethyl)phenoxy]propanoylamino]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[2-[2-methyl-5-(trifluoromethyl)phenoxy]propanoylamino]phenyl]hex-4-ynoic acid (CID 58031809) is 3-[4-[2-[2-methyl-5-(trifluoromethyl)phenoxy]propanoylamino]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[2-[2-methyl-5-(trifluoromethyl)phenoxy]propanoylamino]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[2-[2-methyl-5-(trifluoromethyl)phenoxy]propanoylamino]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(NC(=O)C(C)Oc2cc(C(F)(F)F)ccc2C)cc1.
What is the InChIKey of 3-[4-[2-[2-methyl-5-(trifluoromethyl)phenoxy]propanoylamino]phenyl]hex-4-ynoic acid?
The InChIKey is PCTCCUBWEGXXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO4/c1-4-5-17(12-21(28)29)16-7-10-19(11-8-16)27-22(30)15(3)31-20-13-18(23(24,25)26)9-6-14(20)2/h6-11,13,15,17H,12H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of 3-[4-[2-[2-methyl-5-(trifluoromethyl)phenoxy]propanoylamino]phenyl]hex-4-ynoic acid?
3-[4-[2-[2-methyl-5-(trifluoromethyl)phenoxy]propanoylamino]phenyl]hex-4-ynoic acid has a molecular weight of 433.43 g/mol, XLogP of 5.00, 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-methyl-5-(trifluoromethyl)phenoxy]propanoylamino]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 58031809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).