N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide

C25H27F2N3O3 — CID 167951476

About N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide

N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide (PubChem CID 167951476) has the molecular formula C25H27F2N3O3 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
• PubChem CID: 167951476
• Molecular Formula: C25H27F2N3O3
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.20
• IUPAC Name: N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
• SMILES: O=C(C(=O)N(Cc1ccc(F)cc1F)C1CC1)N1CCN(Cc2ccc3c(c2)CCO3)CC1
• InChI: InChI=1S/C25H27F2N3O3/c26-20-3-2-19(22(27)14-20)16-30(21-4-5-21)25(32)24(31)29-10-8-28(9-11-29)15-17-1-6-23-18(13-17)7-12-33-23/h1-3,6,13-14,21H,4-5,7-12,15-16H2
• InChIKey: LEHSHJXPUFRIJR-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide?

The IUPAC name of N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide (CID 167951476) is N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide.

What is the SMILES notation for N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide?

The canonical SMILES for N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide is O=C(C(=O)N(Cc1ccc(F)cc1F)C1CC1)N1CCN(Cc2ccc3c(c2)CCO3)CC1.

What is the InChIKey of N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide?

The InChIKey is LEHSHJXPUFRIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O3/c26-20-3-2-19(22(27)14-20)16-30(21-4-5-21)25(32)24(31)29-10-8-28(9-11-29)15-17-1-6-23-18(13-17)7-12-33-23/h1-3,6,13-14,21H,4-5,7-12,15-16H2.

What are the key properties of N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide?

N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide has a molecular weight of 455.51 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 167951476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).