[1-(3-bromo-7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone

C25H28BrF3N6O — CID 134276082

About [1-(3-bromo-7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone

[1-(3-bromo-7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone (PubChem CID 134276082) has the molecular formula C25H28BrF3N6O and a molecular weight of 565.44 g/mol. Its IUPAC name is [1-(3-bromo-7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(3-bromo-7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone
• PubChem CID: 134276082
• Molecular Formula: C25H28BrF3N6O
• Molecular Weight: 565.44 g/mol
• Exact Mass: 564.15
• IUPAC Name: [1-(3-bromo-7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone
• SMILES: [H]/N=C1\CN(C(=O)C2CCN(c3c(Br)cnc4cc(C5CC5)ccc34)CC2C)CCN1/C(=N/[H])C(F)(F)F
• InChI: InChI=1S/C25H28BrF3N6O/c1-14-12-33(22-18-5-4-16(15-2-3-15)10-20(18)32-11-19(22)26)7-6-17(14)23(36)34-8-9-35(21(30)13-34)24(31)25(27,28)29/h4-5,10-11,14-15,17,30-31H,2-3,6-9,12-13H2,1H3/b30-21+,31-24+
• InChIKey: DNQKUVLQPFRHTJ-UXARKOHBSA-N
• XLogP: 5.00
• TPSA: 87.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.44
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(3-bromo-7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone?

The IUPAC name of [1-(3-bromo-7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone (CID 134276082) is [1-(3-bromo-7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone.

What is the SMILES notation for [1-(3-bromo-7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone?

The canonical SMILES for [1-(3-bromo-7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone is [H]/N=C1\CN(C(=O)C2CCN(c3c(Br)cnc4cc(C5CC5)ccc34)CC2C)CCN1/C(=N/[H])C(F)(F)F.

What is the InChIKey of [1-(3-bromo-7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone?

The InChIKey is DNQKUVLQPFRHTJ-UXARKOHBSA-N. The full InChI is InChI=1S/C25H28BrF3N6O/c1-14-12-33(22-18-5-4-16(15-2-3-15)10-20(18)32-11-19(22)26)7-6-17(14)23(36)34-8-9-35(21(30)13-34)24(31)25(27,28)29/h4-5,10-11,14-15,17,30-31H,2-3,6-9,12-13H2,1H3/b30-21+,31-24+.

What are the key properties of [1-(3-bromo-7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone?

[1-(3-bromo-7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone has a molecular weight of 565.44 g/mol, XLogP of 5.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3-bromo-7-cyclopropylquinolin-4-yl)-3-methylpiperidin-4-yl]-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]methanone is sourced from PubChem (CID 134276082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).