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

C21H16Cl2F3N3O4 — CID 59508696

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

5-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyrazine-2-carboxylic acid (PubChem CID 59508696) has the molecular formula C21H16Cl2F3N3O4 and a molecular weight of 502.28 g/mol. Its IUPAC name is 5-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyrazine-2-carboxylic acid
• PubChem CID: 59508696
• Molecular Formula: C21H16Cl2F3N3O4
• Molecular Weight: 502.28 g/mol
• Exact Mass: 501.05
• IUPAC Name: 5-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyrazine-2-carboxylic acid
• SMILES: CC(c1ccc(OCc2cnc(C(=O)O)cn2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
• InChI: InChI=1S/C21H16Cl2F3N3O4/c1-11(20(32,21(24,25)26)12-4-5-27-18(23)6-12)15-3-2-14(7-16(15)22)33-10-13-8-29-17(9-28-13)19(30)31/h2-9,11,32H,10H2,1H3,(H,30,31)
• InChIKey: BOWMEMFJYCOTKV-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 105.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.28
LogP ≤ 5	5.01
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]methyl]pyrazine-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]methyl]pyrazine-2-carboxylic acid (CID 59508696) is 5-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyrazine-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]methyl]pyrazine-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]methyl]pyrazine-2-carboxylic acid is CC(c1ccc(OCc2cnc(C(=O)O)cn2)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]methyl]pyrazine-2-carboxylic acid?

The InChIKey is BOWMEMFJYCOTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F3N3O4/c1-11(20(32,21(24,25)26)12-4-5-27-18(23)6-12)15-3-2-14(7-16(15)22)33-10-13-8-29-17(9-28-13)19(30)31/h2-9,11,32H,10H2,1H3,(H,30,31).

What are the key properties of 5-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyrazine-2-carboxylic acid?

5-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyrazine-2-carboxylic acid has a molecular weight of 502.28 g/mol, XLogP of 5.01, 7 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]methyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 59508696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).