N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

C22H29ClFN3O2+2 — CID 9436461

About N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 9436461) has the molecular formula C22H29ClFN3O2+2 and a molecular weight of 421.94 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
• PubChem CID: 9436461
• Molecular Formula: C22H29ClFN3O2+2
• Molecular Weight: 421.94 g/mol
• Exact Mass: 421.19
• IUPAC Name: N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
• SMILES: COc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)N[C@@H](C)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C22H27ClFN3O2/c1-16(17-3-5-19(23)6-4-17)25-22(28)15-27-11-9-26(10-12-27)14-18-13-20(24)7-8-21(18)29-2/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,25,28)/p+2/t16-/m0/s1
• InChIKey: WDGMIAJPPNXIHS-INIZCTEOSA-P
• XLogP: 0.65
• TPSA: 47.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.94
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide (CID 9436461) is N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is COc1ccc(F)cc1C[NH+]1CC[NH+](CC(=O)N[C@@H](C)c2ccc(Cl)cc2)CC1.

What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?

The InChIKey is WDGMIAJPPNXIHS-INIZCTEOSA-P. The full InChI is InChI=1S/C22H27ClFN3O2/c1-16(17-3-5-19(23)6-4-17)25-22(28)15-27-11-9-26(10-12-27)14-18-13-20(24)7-8-21(18)29-2/h3-8,13,16H,9-12,14-15H2,1-2H3,(H,25,28)/p+2/t16-/m0/s1.

What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide?

N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 421.94 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 9436461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).