5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid

C21H15Cl2F3N2O4 — CID 46940467

IUPAC5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid
SMILESCC(c1ccc(Oc2ccc(C(=O)O)nc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C21H15Cl2F3N2O4/c1-11(20(31,21(24,25)26)12-6-7-27-18(23)8-12)15-4-2-13(9-16(15)22)32-14-3-5-17(19(29)30)28-10-14/h2-11,31H,1H3,(H,29,30)
InChIKeyPJWYDFDJMCJKMC-UHFFFAOYSA-N
MW487.26 g/mol
LogP5.83
Rot. Bonds6

About 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid

5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid (PubChem CID 46940467) has the molecular formula C21H15Cl2F3N2O4 and a molecular weight of 487.26 g/mol. Its IUPAC name is 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid
PubChem CID46940467
Molecular FormulaC21H15Cl2F3N2O4
Molecular Weight487.26 g/mol
Exact Mass486.04
IUPAC Name5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid
SMILESCC(c1ccc(Oc2ccc(C(=O)O)nc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C21H15Cl2F3N2O4/c1-11(20(31,21(24,25)26)12-6-7-27-18(23)8-12)15-4-2-13(9-16(15)22)32-14-3-5-17(19(29)30)28-10-14/h2-11,31H,1H3,(H,29,30)
InChIKeyPJWYDFDJMCJKMC-UHFFFAOYSA-N
XLogP5.83
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.26
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]phenoxy]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid (CID 46940467) is 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-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]phenoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid is CC(c1ccc(Oc2ccc(C(=O)O)nc2)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]phenoxy]pyridine-2-carboxylic acid?
The InChIKey is PJWYDFDJMCJKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N2O4/c1-11(20(31,21(24,25)26)12-6-7-27-18(23)8-12)15-4-2-13(9-16(15)22)32-14-3-5-17(19(29)30)28-10-14/h2-11,31H,1H3,(H,29,30).
What are the key properties of 5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid?
5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-2-carboxylic acid has a molecular weight of 487.26 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]phenoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 46940467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).