Ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

C₂₂H₂₀Cl₂F₃N₅O₃ — CID 24752421

About Ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate

Ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 24752421) has the molecular formula C₂₂H₂₀Cl₂F₃N₅O₃ and a molecular weight of 530.33 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: Ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
• PubChem CID: 24752421
• Molecular Formula: C₂₂H₂₀Cl₂F₃N₅O₃
• Molecular Weight: 530.33 g/mol
• Exact Mass: 529.09
• IUPAC Name: ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccc(Cl)c(Cl)c3)CC2)nc1C(F)(F)F
• InChI: InChI=1S/C22H20Cl2F3N5O3/c1-2-35-20(33)15-10-14(11-28)19(30-18(15)22(25,26)27)31-5-7-32(8-6-31)21(34)29-12-13-3-4-16(23)17(24)9-13/h3-4,9-10H,2,5-8,12H2,1H3,(H,29,34)
• InChIKey: GHZQLKHLJRPKLD-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.33
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of Ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?

The IUPAC name of Ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 24752421) is ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate.

What is the SMILES notation for Ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?

The canonical SMILES for Ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)NCc3ccc(Cl)c(Cl)c3)CC2)nc1C(F)(F)F.

What is the InChIKey of Ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?

The InChIKey is GHZQLKHLJRPKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3N5O3/c1-2-35-20(33)15-10-14(11-28)19(30-18(15)22(25,26)27)31-5-7-32(8-6-31)21(34)29-12-13-3-4-16(23)17(24)9-13/h3-4,9-10H,2,5-8,12H2,1H3,(H,29,34).

What are the key properties of Ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate?

Ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 530.33 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 5-cyano-6-[4-[(3,4-dichlorophenyl)methylcarbamoyl]piperazin-1-yl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 24752421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 24752421 — identifiers, structure, computed properties (public domain)

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