4-acetyl-3-ethyl-5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2-carboxamide;hydrochloride

C17H26ClF3N4O2 — CID 120813312

About 4-acetyl-3-ethyl-5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2-carboxamide;hydrochloride

4-acetyl-3-ethyl-5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2-carboxamide;hydrochloride (PubChem CID 120813312) has the molecular formula C17H26ClF3N4O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is 4-acetyl-3-ethyl-5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-acetyl-3-ethyl-5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2-carboxamide;hydrochloride
• PubChem CID: 120813312
• Molecular Formula: C17H26ClF3N4O2
• Molecular Weight: 410.87 g/mol
• Exact Mass: 410.17
• IUPAC Name: 4-acetyl-3-ethyl-5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2-carboxamide;hydrochloride
• SMILES: CCc1c(C(=O)NCC(N2CCNCC2)C(F)(F)F)[nH]c(C)c1C(C)=O.Cl
• InChI: InChI=1S/C17H25F3N4O2.ClH/c1-4-12-14(11(3)25)10(2)23-15(12)16(26)22-9-13(17(18,19)20)24-7-5-21-6-8-24;/h13,21,23H,4-9H2,1-3H3,(H,22,26);1H
• InChIKey: AQQHQGQKBNFJBS-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 77.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.87
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-ethyl-5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2-carboxamide;hydrochloride?

The IUPAC name of 4-acetyl-3-ethyl-5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2-carboxamide;hydrochloride (CID 120813312) is 4-acetyl-3-ethyl-5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2-carboxamide;hydrochloride.

What is the SMILES notation for 4-acetyl-3-ethyl-5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2-carboxamide;hydrochloride?

The canonical SMILES for 4-acetyl-3-ethyl-5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2-carboxamide;hydrochloride is CCc1c(C(=O)NCC(N2CCNCC2)C(F)(F)F)[nH]c(C)c1C(C)=O.Cl.

What is the InChIKey of 4-acetyl-3-ethyl-5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2-carboxamide;hydrochloride?

The InChIKey is AQQHQGQKBNFJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O2.ClH/c1-4-12-14(11(3)25)10(2)23-15(12)16(26)22-9-13(17(18,19)20)24-7-5-21-6-8-24;/h13,21,23H,4-9H2,1-3H3,(H,22,26);1H.

What are the key properties of 4-acetyl-3-ethyl-5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2-carboxamide;hydrochloride?

4-acetyl-3-ethyl-5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2-carboxamide;hydrochloride has a molecular weight of 410.87 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-3-ethyl-5-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)-1H-pyrrole-2-carboxamide;hydrochloride is sourced from PubChem (CID 120813312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).