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

C34H43ClFN5O2 — CID 176882472

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

(2R)-2-amino-2-[1-[2-[2-(4-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 176882472) has the molecular formula C34H43ClFN5O2 and a molecular weight of 608.20 g/mol. Its IUPAC name is (2R)-2-amino-2-[1-[2-[2-(4-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: (2R)-2-amino-2-[1-[2-[2-(4-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
• PubChem CID: 176882472
• Molecular Formula: C34H43ClFN5O2
• Molecular Weight: 608.20 g/mol
• Exact Mass: 607.31
• IUPAC Name: (2R)-2-amino-2-[1-[2-[2-(4-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
• SMILES: CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3cc(Cl)ccc3-c3ccc(N)cc3)CC2)CC1
• InChI: InChI=1S/C34H43ClFN5O2/c1-2-43-32-5-3-4-31(36)30(32)23-40-18-20-41(21-19-40)34(42)33(38)25-12-15-39(16-13-25)17-14-26-22-27(35)8-11-29(26)24-6-9-28(37)10-7-24/h3-11,22,25,33H,2,12-21,23,37-38H2,1H3/t33-/m1/s1
• InChIKey: OQMNQJBTNKHYPQ-MGBGTMOVSA-N
• XLogP: 5.05
• TPSA: 88.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.20
LogP ≤ 5	5.05
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-(4-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone?

The IUPAC name of (2R)-2-amino-2-[1-[2-[2-(4-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone (CID 176882472) is (2R)-2-amino-2-[1-[2-[2-(4-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone.

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

The canonical SMILES for (2R)-2-amino-2-[1-[2-[2-(4-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone is CCOc1cccc(F)c1CN1CCN(C(=O)[C@H](N)C2CCN(CCc3cc(Cl)ccc3-c3ccc(N)cc3)CC2)CC1.

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

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

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

(2R)-2-amino-2-[1-[2-[2-(4-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 608.20 g/mol, XLogP of 5.05, 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-(4-aminophenyl)-5-chlorophenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 176882472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).