N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-fluoro-2-methylphenyl]phenyl]methyl]acetamide

C28H26FNO4 — CID 123918395

About N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-fluoro-2-methylphenyl]phenyl]methyl]acetamide

N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-fluoro-2-methylphenyl]phenyl]methyl]acetamide (PubChem CID 123918395) has the molecular formula C28H26FNO4 and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-fluoro-2-methylphenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-fluoro-2-methylphenyl]phenyl]methyl]acetamide
• PubChem CID: 123918395
• Molecular Formula: C28H26FNO4
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.18
• IUPAC Name: N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-fluoro-2-methylphenyl]phenyl]methyl]acetamide
• SMILES: CC(=O)NCc1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2C)cc1
• InChI: InChI=1S/C28H26FNO4/c1-17-11-24(29)21(12-23(17)20-5-3-19(4-6-20)15-30-18(2)31)13-27(32)28(9-10-28)22-7-8-25-26(14-22)34-16-33-25/h3-8,11-12,14H,9-10,13,15-16H2,1-2H3,(H,30,31)
• InChIKey: AAMTZWZLEQKJRV-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-fluoro-2-methylphenyl]phenyl]methyl]acetamide?

The IUPAC name of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-fluoro-2-methylphenyl]phenyl]methyl]acetamide (CID 123918395) is N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-fluoro-2-methylphenyl]phenyl]methyl]acetamide.

What is the SMILES notation for N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-fluoro-2-methylphenyl]phenyl]methyl]acetamide?

The canonical SMILES for N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-fluoro-2-methylphenyl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(-c2cc(CC(=O)C3(c4ccc5c(c4)OCO5)CC3)c(F)cc2C)cc1.

What is the InChIKey of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-fluoro-2-methylphenyl]phenyl]methyl]acetamide?

The InChIKey is AAMTZWZLEQKJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO4/c1-17-11-24(29)21(12-23(17)20-5-3-19(4-6-20)15-30-18(2)31)13-27(32)28(9-10-28)22-7-8-25-26(14-22)34-16-33-25/h3-8,11-12,14H,9-10,13,15-16H2,1-2H3,(H,30,31).

What are the key properties of N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-fluoro-2-methylphenyl]phenyl]methyl]acetamide?

N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-fluoro-2-methylphenyl]phenyl]methyl]acetamide has a molecular weight of 459.52 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-[2-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-4-fluoro-2-methylphenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 123918395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).