3-[[2-(3,5-dichlorophenyl)-1-(1H-imidazol-2-yl)ethyl]-[(3-fluorophenyl)methyl]amino]propanoic acid

C21H20Cl2FN3O2 — CID 68863109

IUPAC3-[[2-(3,5-dichlorophenyl)-1-(1H-imidazol-2-yl)ethyl]-[(3-fluorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(F)c1)C(Cc1cc(Cl)cc(Cl)c1)c1ncc[nH]1
InChIInChI=1S/C21H20Cl2FN3O2/c22-16-8-15(9-17(23)12-16)11-19(21-25-5-6-26-21)27(7-4-20(28)29)13-14-2-1-3-18(24)10-14/h1-3,5-6,8-10,12,19H,4,7,11,13H2,(H,25,26)(H,28,29)
InChIKeyZWKUGBIUUXYIFH-UHFFFAOYSA-N
MW436.31 g/mol
LogP5.12
Rot. Bonds9

About 3-[[2-(3,5-dichlorophenyl)-1-(1H-imidazol-2-yl)ethyl]-[(3-fluorophenyl)methyl]amino]propanoic acid

3-[[2-(3,5-dichlorophenyl)-1-(1H-imidazol-2-yl)ethyl]-[(3-fluorophenyl)methyl]amino]propanoic acid (PubChem CID 68863109) has the molecular formula C21H20Cl2FN3O2 and a molecular weight of 436.31 g/mol. Its IUPAC name is 3-[[2-(3,5-dichlorophenyl)-1-(1H-imidazol-2-yl)ethyl]-[(3-fluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3,5-dichlorophenyl)-1-(1H-imidazol-2-yl)ethyl]-[(3-fluorophenyl)methyl]amino]propanoic acid
PubChem CID68863109
Molecular FormulaC21H20Cl2FN3O2
Molecular Weight436.31 g/mol
Exact Mass435.09
IUPAC Name3-[[2-(3,5-dichlorophenyl)-1-(1H-imidazol-2-yl)ethyl]-[(3-fluorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(F)c1)C(Cc1cc(Cl)cc(Cl)c1)c1ncc[nH]1
InChIInChI=1S/C21H20Cl2FN3O2/c22-16-8-15(9-17(23)12-16)11-19(21-25-5-6-26-21)27(7-4-20(28)29)13-14-2-1-3-18(24)10-14/h1-3,5-6,8-10,12,19H,4,7,11,13H2,(H,25,26)(H,28,29)
InChIKeyZWKUGBIUUXYIFH-UHFFFAOYSA-N
XLogP5.12
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.31
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,5-dichlorophenyl)-1-(1H-imidazol-2-yl)ethyl]-[(3-fluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(3,5-dichlorophenyl)-1-(1H-imidazol-2-yl)ethyl]-[(3-fluorophenyl)methyl]amino]propanoic acid (CID 68863109) is 3-[[2-(3,5-dichlorophenyl)-1-(1H-imidazol-2-yl)ethyl]-[(3-fluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(3,5-dichlorophenyl)-1-(1H-imidazol-2-yl)ethyl]-[(3-fluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(3,5-dichlorophenyl)-1-(1H-imidazol-2-yl)ethyl]-[(3-fluorophenyl)methyl]amino]propanoic acid is O=C(O)CCN(Cc1cccc(F)c1)C(Cc1cc(Cl)cc(Cl)c1)c1ncc[nH]1.
What is the InChIKey of 3-[[2-(3,5-dichlorophenyl)-1-(1H-imidazol-2-yl)ethyl]-[(3-fluorophenyl)methyl]amino]propanoic acid?
The InChIKey is ZWKUGBIUUXYIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN3O2/c22-16-8-15(9-17(23)12-16)11-19(21-25-5-6-26-21)27(7-4-20(28)29)13-14-2-1-3-18(24)10-14/h1-3,5-6,8-10,12,19H,4,7,11,13H2,(H,25,26)(H,28,29).
What are the key properties of 3-[[2-(3,5-dichlorophenyl)-1-(1H-imidazol-2-yl)ethyl]-[(3-fluorophenyl)methyl]amino]propanoic acid?
3-[[2-(3,5-dichlorophenyl)-1-(1H-imidazol-2-yl)ethyl]-[(3-fluorophenyl)methyl]amino]propanoic acid has a molecular weight of 436.31 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,5-dichlorophenyl)-1-(1H-imidazol-2-yl)ethyl]-[(3-fluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 68863109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).