2-(4-bromophenyl)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

C25H25BrF3N3O4 — CID 117073221

About 2-(4-bromophenyl)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid

2-(4-bromophenyl)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 117073221) has the molecular formula C25H25BrF3N3O4 and a molecular weight of 568.39 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 117073221
• Molecular Formula: C25H25BrF3N3O4
• Molecular Weight: 568.39 g/mol
• Exact Mass: 567.10
• IUPAC Name: 2-(4-bromophenyl)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cncc2cccc(NC3CCCN(C(=O)C(O)c4ccc(Br)cc4)C3)c12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H24BrN3O2.C2HF3O2/c1-15-12-25-13-17-4-2-6-20(21(15)17)26-19-5-3-11-27(14-19)23(29)22(28)16-7-9-18(24)10-8-16;3-2(4,5)1(6)7/h2,4,6-10,12-13,19,22,26,28H,3,5,11,14H2,1H3;(H,6,7)
• InChIKey: IMCYKCKPQBOIGF-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 102.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.39
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-(4-bromophenyl)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid (CID 117073221) is 2-(4-bromophenyl)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-(4-bromophenyl)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-(4-bromophenyl)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is Cc1cncc2cccc(NC3CCCN(C(=O)C(O)c4ccc(Br)cc4)C3)c12.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(4-bromophenyl)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is IMCYKCKPQBOIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O2.C2HF3O2/c1-15-12-25-13-17-4-2-6-20(21(15)17)26-19-5-3-11-27(14-19)23(29)22(28)16-7-9-18(24)10-8-16;3-2(4,5)1(6)7/h2,4,6-10,12-13,19,22,26,28H,3,5,11,14H2,1H3;(H,6,7).

What are the key properties of 2-(4-bromophenyl)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid?

2-(4-bromophenyl)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 568.39 g/mol, XLogP of 5.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-2-hydroxy-1-[3-[(4-methylisoquinolin-5-yl)amino]piperidin-1-yl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).