methyl 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]acetate

C21H23ClF3N3O6S — CID 5073613

About methyl 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]acetate

methyl 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]acetate (PubChem CID 5073613) has the molecular formula C21H23ClF3N3O6S and a molecular weight of 537.94 g/mol. Its IUPAC name is methyl 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]acetate
• PubChem CID: 5073613
• Molecular Formula: C21H23ClF3N3O6S
• Molecular Weight: 537.94 g/mol
• Exact Mass: 537.09
• IUPAC Name: methyl 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]acetate
• SMILES: COC(=O)Cc1cc(OC)c(OC)cc1S(=O)(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
• InChI: InChI=1S/C21H23ClF3N3O6S/c1-32-16-8-13(9-19(29)34-3)18(11-17(16)33-2)35(30,31)28-6-4-27(5-7-28)20-15(22)10-14(12-26-20)21(23,24)25/h8,10-12H,4-7,9H2,1-3H3
• InChIKey: BWVSBTBLHKPLKL-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 98.27 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.94
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]acetate?

The IUPAC name of methyl 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]acetate (CID 5073613) is methyl 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]acetate.

What is the SMILES notation for methyl 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]acetate?

The canonical SMILES for methyl 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]acetate is COC(=O)Cc1cc(OC)c(OC)cc1S(=O)(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.

What is the InChIKey of methyl 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]acetate?

The InChIKey is BWVSBTBLHKPLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O6S/c1-32-16-8-13(9-19(29)34-3)18(11-17(16)33-2)35(30,31)28-6-4-27(5-7-28)20-15(22)10-14(12-26-20)21(23,24)25/h8,10-12H,4-7,9H2,1-3H3.

What are the key properties of methyl 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]acetate?

methyl 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]acetate has a molecular weight of 537.94 g/mol, XLogP of 3.00, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-4,5-dimethoxyphenyl]acetate is sourced from PubChem (CID 5073613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).