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

C20H14Cl2F3N3O4 — CID 59508756

IUPAC2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid
SMILESCC(c1ccc(Oc2ncc(C(=O)O)cn2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C20H14Cl2F3N3O4/c1-10(19(31,20(23,24)25)12-4-5-26-16(22)6-12)14-3-2-13(7-15(14)21)32-18-27-8-11(9-28-18)17(29)30/h2-10,31H,1H3,(H,29,30)
InChIKeyZBZWWHACOLXJEF-UHFFFAOYSA-N
MW488.25 g/mol
LogP5.22
Rot. Bonds6

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

2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid (PubChem CID 59508756) has the molecular formula C20H14Cl2F3N3O4 and a molecular weight of 488.25 g/mol. Its IUPAC name is 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid
PubChem CID59508756
Molecular FormulaC20H14Cl2F3N3O4
Molecular Weight488.25 g/mol
Exact Mass487.03
IUPAC Name2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid
SMILESCC(c1ccc(Oc2ncc(C(=O)O)cn2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C20H14Cl2F3N3O4/c1-10(19(31,20(23,24)25)12-4-5-26-16(22)6-12)14-3-2-13(7-15(14)21)32-18-27-8-11(9-28-18)17(29)30/h2-10,31H,1H3,(H,29,30)
InChIKeyZBZWWHACOLXJEF-UHFFFAOYSA-N
XLogP5.22
TPSA105.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.25
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid (CID 59508756) is 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid is CC(c1ccc(Oc2ncc(C(=O)O)cn2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid?
The InChIKey is ZBZWWHACOLXJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F3N3O4/c1-10(19(31,20(23,24)25)12-4-5-26-16(22)6-12)14-3-2-13(7-15(14)21)32-18-27-8-11(9-28-18)17(29)30/h2-10,31H,1H3,(H,29,30).
What are the key properties of 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid?
2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid has a molecular weight of 488.25 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 59508756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).