3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one;3-[diethyl(methyl)azaniumyl]propanoate

C24H27ClF3N3O5 — CID 162621326

About 3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one;3-[diethyl(methyl)azaniumyl]propanoate

3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one;3-[diethyl(methyl)azaniumyl]propanoate (PubChem CID 162621326) has the molecular formula C24H27ClF3N3O5 and a molecular weight of 529.94 g/mol. Its IUPAC name is 3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one;3-[diethyl(methyl)azaniumyl]propanoate.

Molecular Properties

• Compound Name: 3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one;3-[diethyl(methyl)azaniumyl]propanoate
• PubChem CID: 162621326
• Molecular Formula: C24H27ClF3N3O5
• Molecular Weight: 529.94 g/mol
• Exact Mass: 529.16
• IUPAC Name: 3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one;3-[diethyl(methyl)azaniumyl]propanoate
• SMILES: CC[N+](C)(CC)CCC(=O)[O-].O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C16H10ClF3N2O3.C8H17NO2/c17-12-5-6-13(23)10(7-12)8-22-15(24)25-14(21-22)9-1-3-11(4-2-9)16(18,19)20;1-4-9(3,5-2)7-6-8(10)11/h1-7,23H,8H2;4-7H2,1-3H3
• InChIKey: OPMNNKPYBVHRRD-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 108.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.94
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one;3-[diethyl(methyl)azaniumyl]propanoate?

The IUPAC name of 3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one;3-[diethyl(methyl)azaniumyl]propanoate (CID 162621326) is 3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one;3-[diethyl(methyl)azaniumyl]propanoate.

What is the SMILES notation for 3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one;3-[diethyl(methyl)azaniumyl]propanoate?

The canonical SMILES for 3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one;3-[diethyl(methyl)azaniumyl]propanoate is CC[N+](C)(CC)CCC(=O)[O-].O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)ccc1O.

What is the InChIKey of 3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one;3-[diethyl(methyl)azaniumyl]propanoate?

The InChIKey is OPMNNKPYBVHRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O3.C8H17NO2/c17-12-5-6-13(23)10(7-12)8-22-15(24)25-14(21-22)9-1-3-11(4-2-9)16(18,19)20;1-4-9(3,5-2)7-6-8(10)11/h1-7,23H,8H2;4-7H2,1-3H3.

What are the key properties of 3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one;3-[diethyl(methyl)azaniumyl]propanoate?

3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one;3-[diethyl(methyl)azaniumyl]propanoate has a molecular weight of 529.94 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-chloro-2-hydroxyphenyl)methyl]-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-one;3-[diethyl(methyl)azaniumyl]propanoate is sourced from PubChem (CID 162621326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).