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

C35H44ClFN4O2 — CID 176882422

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

(2R)-2-amino-2-[1-[2-[5-chloro-2-(2-methylphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 176882422) has the molecular formula C35H44ClFN4O2 and a molecular weight of 607.21 g/mol. Its IUPAC name is (2R)-2-amino-2-[1-[2-[5-chloro-2-(2-methylphenyl)phenyl]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-[5-chloro-2-(2-methylphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
• PubChem CID: 176882422
• Molecular Formula: C35H44ClFN4O2
• Molecular Weight: 607.21 g/mol
• Exact Mass: 606.31
• IUPAC Name: (2R)-2-amino-2-[1-[2-[5-chloro-2-(2-methylphenyl)phenyl]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-c3ccccc3C)CC2)CC1
• InChI: InChI=1S/C35H44ClFN4O2/c1-3-43-33-10-6-9-32(37)31(33)24-40-19-21-41(22-20-40)35(42)34(38)26-13-16-39(17-14-26)18-15-27-23-28(36)11-12-30(27)29-8-5-4-7-25(29)2/h4-12,23,26,34H,3,13-22,24,38H2,1-2H3/t34-/m1/s1
• InChIKey: SYWFXOFVUNVXAV-UUWRZZSWSA-N
• XLogP: 5.78
• TPSA: 62.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.21
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[1-[2-[5-chloro-2-(2-methylphenyl)phenyl]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-[5-chloro-2-(2-methylphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone (CID 176882422) is (2R)-2-amino-2-[1-[2-[5-chloro-2-(2-methylphenyl)phenyl]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-[5-chloro-2-(2-methylphenyl)phenyl]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-[5-chloro-2-(2-methylphenyl)phenyl]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-c3ccccc3C)CC2)CC1.

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

The InChIKey is SYWFXOFVUNVXAV-UUWRZZSWSA-N. The full InChI is InChI=1S/C35H44ClFN4O2/c1-3-43-33-10-6-9-32(37)31(33)24-40-19-21-41(22-20-40)35(42)34(38)26-13-16-39(17-14-26)18-15-27-23-28(36)11-12-30(27)29-8-5-4-7-25(29)2/h4-12,23,26,34H,3,13-22,24,38H2,1-2H3/t34-/m1/s1.

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

(2R)-2-amino-2-[1-[2-[5-chloro-2-(2-methylphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 607.21 g/mol, XLogP of 5.78, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-2-[1-[2-[5-chloro-2-(2-methylphenyl)phenyl]ethyl]piperidin-4-yl]-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 176882422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).