methyl 2-[(4-chloro-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C27H24Cl2F4N2O6 — CID 58115878

About methyl 2-[(4-chloro-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

methyl 2-[(4-chloro-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 58115878) has the molecular formula C27H24Cl2F4N2O6 and a molecular weight of 619.40 g/mol. Its IUPAC name is methyl 2-[(4-chloro-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(4-chloro-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
• PubChem CID: 58115878
• Molecular Formula: C27H24Cl2F4N2O6
• Molecular Weight: 619.40 g/mol
• Exact Mass: 618.09
• IUPAC Name: methyl 2-[(4-chloro-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
• SMILES: COCC(COC)N(C(=O)c1ccc(Cl)cc1F)c1ccc(Oc2ncc(CCl)cc2C(F)(F)F)cc1C(=O)OC
• InChI: InChI=1S/C27H24Cl2F4N2O6/c1-38-13-17(14-39-2)35(25(36)19-6-4-16(29)9-22(19)30)23-7-5-18(10-20(23)26(37)40-3)41-24-21(27(31,32)33)8-15(11-28)12-34-24/h4-10,12,17H,11,13-14H2,1-3H3
• InChIKey: IUOFLTJKMFALDN-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 87.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.40
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[(4-chloro-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 58115878) is methyl 2-[(4-chloro-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

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

The canonical SMILES for methyl 2-[(4-chloro-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is COCC(COC)N(C(=O)c1ccc(Cl)cc1F)c1ccc(Oc2ncc(CCl)cc2C(F)(F)F)cc1C(=O)OC.

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

The InChIKey is IUOFLTJKMFALDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2F4N2O6/c1-38-13-17(14-39-2)35(25(36)19-6-4-16(29)9-22(19)30)23-7-5-18(10-20(23)26(37)40-3)41-24-21(27(31,32)33)8-15(11-28)12-34-24/h4-10,12,17H,11,13-14H2,1-3H3.

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

methyl 2-[(4-chloro-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 619.40 g/mol, XLogP of 6.52, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(4-chloro-2-fluorobenzoyl)-(1,3-dimethoxypropan-2-yl)amino]-5-[[5-(chloromethyl)-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 58115878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).