methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluorobenzoate

C26H23Cl2F4N3O6 — CID 58115637

About methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluorobenzoate

methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluorobenzoate (PubChem CID 58115637) has the molecular formula C26H23Cl2F4N3O6 and a molecular weight of 620.38 g/mol. Its IUPAC name is methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluorobenzoate.

Molecular Properties

• Compound Name: methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluorobenzoate
• PubChem CID: 58115637
• Molecular Formula: C26H23Cl2F4N3O6
• Molecular Weight: 620.38 g/mol
• Exact Mass: 619.09
• IUPAC Name: methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluorobenzoate
• SMILES: COCC(COC)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncc(CCl)cc2C(F)(F)F)cc1C(=O)OC
• InChI: InChI=1S/C26H23Cl2F4N3O6/c1-38-12-16(13-39-2)35(24(36)20-5-4-15(28)11-33-20)21-8-19(29)22(7-17(21)25(37)40-3)41-23-18(26(30,31)32)6-14(9-27)10-34-23/h4-8,10-11,16H,9,12-13H2,1-3H3
• InChIKey: BDYIBVKBZVQFNE-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 100.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.38
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluorobenzoate?

The IUPAC name of methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluorobenzoate (CID 58115637) is methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluorobenzoate.

What is the SMILES notation for methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluorobenzoate?

The canonical SMILES for methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluorobenzoate is COCC(COC)N(C(=O)c1ccc(Cl)cn1)c1cc(F)c(Oc2ncc(CCl)cc2C(F)(F)F)cc1C(=O)OC.

What is the InChIKey of methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluorobenzoate?

The InChIKey is BDYIBVKBZVQFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2F4N3O6/c1-38-12-16(13-39-2)35(24(36)20-5-4-15(28)11-33-20)21-8-19(29)22(7-17(21)25(37)40-3)41-23-18(26(30,31)32)6-14(9-27)10-34-23/h4-8,10-11,16H,9,12-13H2,1-3H3.

What are the key properties of methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluorobenzoate?

methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluorobenzoate has a molecular weight of 620.38 g/mol, XLogP of 5.91, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-[(5-chloropyridine-2-carbonyl)-(1,3-dimethoxypropan-2-yl)amino]-4-fluorobenzoate is sourced from PubChem (CID 58115637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).