methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate

C27H32F3IN2O6 — CID 58115604

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

methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (PubChem CID 58115604) has the molecular formula C27H32F3IN2O6 and a molecular weight of 664.46 g/mol. Its IUPAC name is methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

Molecular Properties

• Compound Name: methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
• PubChem CID: 58115604
• Molecular Formula: C27H32F3IN2O6
• Molecular Weight: 664.46 g/mol
• Exact Mass: 664.13
• IUPAC Name: methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
• SMILES: COCC(COC)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(I)cc2C(F)(F)F)cc1C(=O)OC
• InChI: InChI=1S/C27H32F3IN2O6/c1-16-5-7-17(8-6-16)25(34)33(19(14-36-2)15-37-3)23-10-9-20(12-21(23)26(35)38-4)39-24-22(27(28,29)30)11-18(31)13-32-24/h9-13,16-17,19H,5-8,14-15H2,1-4H3
• InChIKey: UFCHYQYLYQURTB-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 87.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.46
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate (CID 58115604) is methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate.

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

The canonical SMILES for methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is COCC(COC)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(I)cc2C(F)(F)F)cc1C(=O)OC.

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

The InChIKey is UFCHYQYLYQURTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3IN2O6/c1-16-5-7-17(8-6-16)25(34)33(19(14-36-2)15-37-3)23-10-9-20(12-21(23)26(35)38-4)39-24-22(27(28,29)30)11-18(31)13-32-24/h9-13,16-17,19H,5-8,14-15H2,1-4H3.

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

methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate has a molecular weight of 664.46 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1,3-dimethoxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]benzoate is sourced from PubChem (CID 58115604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).