5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylic acid

C18H12Cl2F3N3O4 — CID 46939951

IUPAC5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylic acid
SMILESCC(c1ccc(-c2nc(C(=O)O)no2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C18H12Cl2F3N3O4/c1-8(17(29,18(21,22)23)10-4-5-24-13(20)7-10)11-3-2-9(6-12(11)19)15-25-14(16(27)28)26-30-15/h2-8,29H,1H3,(H,27,28)
InChIKeyHBYZQCBBSFTKIP-UHFFFAOYSA-N
MW462.21 g/mol
LogP4.69
Rot. Bonds5

About 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylic acid

5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 46939951) has the molecular formula C18H12Cl2F3N3O4 and a molecular weight of 462.21 g/mol. Its IUPAC name is 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID46939951
Molecular FormulaC18H12Cl2F3N3O4
Molecular Weight462.21 g/mol
Exact Mass461.02
IUPAC Name5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylic acid
SMILESCC(c1ccc(-c2nc(C(=O)O)no2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C18H12Cl2F3N3O4/c1-8(17(29,18(21,22)23)10-4-5-24-13(20)7-10)11-3-2-9(6-12(11)19)15-25-14(16(27)28)26-30-15/h2-8,29H,1H3,(H,27,28)
InChIKeyHBYZQCBBSFTKIP-UHFFFAOYSA-N
XLogP4.69
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.21
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylic acid (CID 46939951) is 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylic acid is CC(c1ccc(-c2nc(C(=O)O)no2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is HBYZQCBBSFTKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F3N3O4/c1-8(17(29,18(21,22)23)10-4-5-24-13(20)7-10)11-3-2-9(6-12(11)19)15-25-14(16(27)28)26-30-15/h2-8,29H,1H3,(H,27,28).
What are the key properties of 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylic acid?
5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 462.21 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 46939951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).