methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(trifluoromethylsulfonylamino)butan-2-yl]piperidin-3-yl]acetate

C26H29Cl2F3N2O5S — CID 77394540

About methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(trifluoromethylsulfonylamino)butan-2-yl]piperidin-3-yl]acetate

methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(trifluoromethylsulfonylamino)butan-2-yl]piperidin-3-yl]acetate (PubChem CID 77394540) has the molecular formula C26H29Cl2F3N2O5S and a molecular weight of 609.49 g/mol. Its IUPAC name is methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(trifluoromethylsulfonylamino)butan-2-yl]piperidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(trifluoromethylsulfonylamino)butan-2-yl]piperidin-3-yl]acetate
• PubChem CID: 77394540
• Molecular Formula: C26H29Cl2F3N2O5S
• Molecular Weight: 609.49 g/mol
• Exact Mass: 608.11
• IUPAC Name: methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(trifluoromethylsulfonylamino)butan-2-yl]piperidin-3-yl]acetate
• SMILES: CCC(CNS(=O)(=O)C(F)(F)F)N1C(=O)C(C)(CC(=O)OC)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H29Cl2F3N2O5S/c1-4-20(15-32-39(36,37)26(29,30)31)33-23(16-8-10-18(27)11-9-16)21(17-6-5-7-19(28)12-17)13-25(2,24(33)35)14-22(34)38-3/h5-12,20-21,23,32H,4,13-15H2,1-3H3
• InChIKey: WNZMGWMFBSXRCI-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 92.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.49
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(trifluoromethylsulfonylamino)butan-2-yl]piperidin-3-yl]acetate?

The IUPAC name of methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(trifluoromethylsulfonylamino)butan-2-yl]piperidin-3-yl]acetate (CID 77394540) is methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(trifluoromethylsulfonylamino)butan-2-yl]piperidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(trifluoromethylsulfonylamino)butan-2-yl]piperidin-3-yl]acetate?

The canonical SMILES for methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(trifluoromethylsulfonylamino)butan-2-yl]piperidin-3-yl]acetate is CCC(CNS(=O)(=O)C(F)(F)F)N1C(=O)C(C)(CC(=O)OC)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1.

What is the InChIKey of methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(trifluoromethylsulfonylamino)butan-2-yl]piperidin-3-yl]acetate?

The InChIKey is WNZMGWMFBSXRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2F3N2O5S/c1-4-20(15-32-39(36,37)26(29,30)31)33-23(16-8-10-18(27)11-9-16)21(17-6-5-7-19(28)12-17)13-25(2,24(33)35)14-22(34)38-3/h5-12,20-21,23,32H,4,13-15H2,1-3H3.

What are the key properties of methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(trifluoromethylsulfonylamino)butan-2-yl]piperidin-3-yl]acetate?

methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(trifluoromethylsulfonylamino)butan-2-yl]piperidin-3-yl]acetate has a molecular weight of 609.49 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(trifluoromethylsulfonylamino)butan-2-yl]piperidin-3-yl]acetate is sourced from PubChem (CID 77394540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).