[5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-pyridinyl] hydrogen carbonate

C21H15Cl2F3N2O5 — CID 90214684

About [5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-pyridinyl] hydrogen carbonate

[5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-pyridinyl] hydrogen carbonate (PubChem CID 90214684) has the molecular formula C21H15Cl2F3N2O5 and a molecular weight of 503.26 g/mol. Its IUPAC name is [5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-pyridinyl] hydrogen carbonate
• PubChem CID: 90214684
• Molecular Formula: C21H15Cl2F3N2O5
• Molecular Weight: 503.26 g/mol
• Exact Mass: 502.03
• IUPAC Name: [5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-pyridinyl] hydrogen carbonate
• SMILES: CC(c1ccc(Oc2ccc(OC(=O)O)nc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
• InChI: InChI=1S/C21H15Cl2F3N2O5/c1-11(20(31,21(24,25)26)12-6-7-27-17(23)8-12)15-4-2-13(9-16(15)22)32-14-3-5-18(28-10-14)33-19(29)30/h2-11,31H,1H3,(H,29,30)
• InChIKey: FXHGUXHSWPIEMP-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 101.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.26
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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]-2-pyridinyl] hydrogen carbonate?

The IUPAC name of [5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-pyridinyl] hydrogen carbonate (CID 90214684) is [5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-pyridinyl] hydrogen carbonate.

What is the SMILES notation for [5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-pyridinyl] hydrogen carbonate?

The canonical SMILES for [5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-pyridinyl] hydrogen carbonate is CC(c1ccc(Oc2ccc(OC(=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]-2-pyridinyl] hydrogen carbonate?

The InChIKey is FXHGUXHSWPIEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N2O5/c1-11(20(31,21(24,25)26)12-6-7-27-17(23)8-12)15-4-2-13(9-16(15)22)32-14-3-5-18(28-10-14)33-19(29)30/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]-2-pyridinyl] hydrogen carbonate?

[5-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-pyridinyl] hydrogen carbonate has a molecular weight of 503.26 g/mol, XLogP of 6.19, 6 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]phenoxy]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 90214684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).