(2R)-2-amino-2-[1-[2-[2-(2-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide

C34H44BrClFN5O2 — CID 174212255

About (2R)-2-amino-2-[1-[2-[2-(2-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide

(2R)-2-amino-2-[1-[2-[2-(2-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide (PubChem CID 174212255) has the molecular formula C34H44BrClFN5O2 and a molecular weight of 689.11 g/mol. Its IUPAC name is (2R)-2-amino-2-[1-[2-[2-(2-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide.

Molecular Properties

• Compound Name: (2R)-2-amino-2-[1-[2-[2-(2-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide
• PubChem CID: 174212255
• Molecular Formula: C34H44BrClFN5O2
• Molecular Weight: 689.11 g/mol
• Exact Mass: 687.24
• IUPAC Name: (2R)-2-amino-2-[1-[2-[2-(2-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide
• SMILES: Br.CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3cc(Cl)ccc3-c3ccccc3N)CC2)CC1
• InChI: InChI=1S/C34H43ClFN5O2.BrH/c1-2-43-32-9-5-7-30(36)29(32)23-40-18-20-41(21-19-40)34(42)33(38)24-12-15-39(16-13-24)17-14-25-22-26(35)10-11-27(25)28-6-3-4-8-31(28)37;/h3-11,22,24,33H,2,12-21,23,37-38H2,1H3;1H/t33-;/m1./s1
• InChIKey: QVACDVIPGVWAQX-MGDILKBHSA-N
• XLogP: 5.63
• TPSA: 88.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.11
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[1-[2-[2-(2-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide?

The IUPAC name of (2R)-2-amino-2-[1-[2-[2-(2-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide (CID 174212255) is (2R)-2-amino-2-[1-[2-[2-(2-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide.

What is the SMILES notation for (2R)-2-amino-2-[1-[2-[2-(2-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide?

The canonical SMILES for (2R)-2-amino-2-[1-[2-[2-(2-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide is Br.CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3cc(Cl)ccc3-c3ccccc3N)CC2)CC1.

What is the InChIKey of (2R)-2-amino-2-[1-[2-[2-(2-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide?

The InChIKey is QVACDVIPGVWAQX-MGDILKBHSA-N. The full InChI is InChI=1S/C34H43ClFN5O2.BrH/c1-2-43-32-9-5-7-30(36)29(32)23-40-18-20-41(21-19-40)34(42)33(38)24-12-15-39(16-13-24)17-14-25-22-26(35)10-11-27(25)28-6-3-4-8-31(28)37;/h3-11,22,24,33H,2,12-21,23,37-38H2,1H3;1H/t33-;/m1./s1.

What are the key properties of (2R)-2-amino-2-[1-[2-[2-(2-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide?

(2R)-2-amino-2-[1-[2-[2-(2-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide has a molecular weight of 689.11 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-2-[1-[2-[2-(2-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone;hydrobromide is sourced from PubChem (CID 174212255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).