N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide

C27H28FN3O4 — CID 27564399

About N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide (PubChem CID 27564399) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
• PubChem CID: 27564399
• Molecular Formula: C27H28FN3O4
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.21
• IUPAC Name: N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
• SMILES: O=C(COc1ccccc1)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1
• InChI: InChI=1S/C27H28FN3O4/c28-21-7-9-22(10-8-21)30-12-14-31(15-13-30)24(20-6-11-25-26(16-20)35-19-34-25)17-29-27(32)18-33-23-4-2-1-3-5-23/h1-11,16,24H,12-15,17-19H2,(H,29,32)/t24-/m0/s1
• InChIKey: HXGLJLQFWMTMDO-DEOSSOPVSA-N
• XLogP: 3.61
• TPSA: 63.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide?

The IUPAC name of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide (CID 27564399) is N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide.

What is the SMILES notation for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide?

The canonical SMILES for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide is O=C(COc1ccccc1)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1.

What is the InChIKey of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide?

The InChIKey is HXGLJLQFWMTMDO-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28FN3O4/c28-21-7-9-22(10-8-21)30-12-14-31(15-13-30)24(20-6-11-25-26(16-20)35-19-34-25)17-29-27(32)18-33-23-4-2-1-3-5-23/h1-11,16,24H,12-15,17-19H2,(H,29,32)/t24-/m0/s1.

What are the key properties of N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide?

N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide has a molecular weight of 477.54 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide is sourced from PubChem (CID 27564399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).