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

C22H18Cl2F3N3O4 — CID 59508579

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

methyl 5-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyrazine-2-carboxylate (PubChem CID 59508579) has the molecular formula C22H18Cl2F3N3O4 and a molecular weight of 516.30 g/mol. Its IUPAC name is methyl 5-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyrazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyrazine-2-carboxylate
• PubChem CID: 59508579
• Molecular Formula: C22H18Cl2F3N3O4
• Molecular Weight: 516.30 g/mol
• Exact Mass: 515.06
• IUPAC Name: methyl 5-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyrazine-2-carboxylate
• SMILES: COC(=O)c1cnc(COc2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)cn1
• InChI: InChI=1S/C22H18Cl2F3N3O4/c1-12(21(32,22(25,26)27)13-5-6-28-19(24)7-13)16-4-3-15(8-17(16)23)34-11-14-9-30-18(10-29-14)20(31)33-2/h3-10,12,32H,11H2,1-2H3
• InChIKey: FNAJIEGQUVIOKV-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 94.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.30
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyrazine-2-carboxylate?

The IUPAC name of methyl 5-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyrazine-2-carboxylate (CID 59508579) is methyl 5-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyrazine-2-carboxylate.

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

The canonical SMILES for methyl 5-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyrazine-2-carboxylate is COC(=O)c1cnc(COc2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)cn1.

What is the InChIKey of methyl 5-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyrazine-2-carboxylate?

The InChIKey is FNAJIEGQUVIOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O4/c1-12(21(32,22(25,26)27)13-5-6-28-19(24)7-13)16-4-3-15(8-17(16)23)34-11-14-9-30-18(10-29-14)20(31)33-2/h3-10,12,32H,11H2,1-2H3.

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

methyl 5-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyrazine-2-carboxylate has a molecular weight of 516.30 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]methyl]pyrazine-2-carboxylate is sourced from PubChem (CID 59508579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).