methyl 2-chloro-6-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate

C26H22Cl2F3N3O5 — CID 86645877

About methyl 2-chloro-6-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate

methyl 2-chloro-6-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate (PubChem CID 86645877) has the molecular formula C26H22Cl2F3N3O5 and a molecular weight of 584.38 g/mol. Its IUPAC name is methyl 2-chloro-6-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-chloro-6-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate
• PubChem CID: 86645877
• Molecular Formula: C26H22Cl2F3N3O5
• Molecular Weight: 584.38 g/mol
• Exact Mass: 583.09
• IUPAC Name: methyl 2-chloro-6-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(Oc2ccc(C(C)C(O)(c3ccc4c(c3)n(C)c(=O)n4C)C(F)(F)F)c(Cl)c2)nc1Cl
• InChI: InChI=1S/C26H22Cl2F3N3O5/c1-13(25(37,26(29,30)31)14-5-9-19-20(11-14)34(3)24(36)33(19)2)16-7-6-15(12-18(16)27)39-21-10-8-17(22(28)32-21)23(35)38-4/h5-13,37H,1-4H3
• InChIKey: JRQSXSTZKDIQBF-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 95.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.38
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate?

The IUPAC name of methyl 2-chloro-6-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate (CID 86645877) is methyl 2-chloro-6-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate.

What is the SMILES notation for methyl 2-chloro-6-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate?

The canonical SMILES for methyl 2-chloro-6-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate is COC(=O)c1ccc(Oc2ccc(C(C)C(O)(c3ccc4c(c3)n(C)c(=O)n4C)C(F)(F)F)c(Cl)c2)nc1Cl.

What is the InChIKey of methyl 2-chloro-6-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate?

The InChIKey is JRQSXSTZKDIQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2F3N3O5/c1-13(25(37,26(29,30)31)14-5-9-19-20(11-14)34(3)24(36)33(19)2)16-7-6-15(12-18(16)27)39-21-10-8-17(22(28)32-21)23(35)38-4/h5-13,37H,1-4H3.

What are the key properties of methyl 2-chloro-6-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate?

methyl 2-chloro-6-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate has a molecular weight of 584.38 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-chloro-6-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 86645877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).