N-(2,6-diethyl-4-methylphenyl)-2-[(2S,4S)-2-(4-ethoxy-2-fluorophenyl)-4-(7-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]acetamide

C33H37F2NO4 — CID 163917498

About N-(2,6-diethyl-4-methylphenyl)-2-[(2S,4S)-2-(4-ethoxy-2-fluorophenyl)-4-(7-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]acetamide

N-(2,6-diethyl-4-methylphenyl)-2-[(2S,4S)-2-(4-ethoxy-2-fluorophenyl)-4-(7-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]acetamide (PubChem CID 163917498) has the molecular formula C33H37F2NO4 and a molecular weight of 549.66 g/mol. Its IUPAC name is N-(2,6-diethyl-4-methylphenyl)-2-[(2S,4S)-2-(4-ethoxy-2-fluorophenyl)-4-(7-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]acetamide.

Molecular Properties

• Compound Name: N-(2,6-diethyl-4-methylphenyl)-2-[(2S,4S)-2-(4-ethoxy-2-fluorophenyl)-4-(7-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]acetamide
• PubChem CID: 163917498
• Molecular Formula: C33H37F2NO4
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.27
• IUPAC Name: N-(2,6-diethyl-4-methylphenyl)-2-[(2S,4S)-2-(4-ethoxy-2-fluorophenyl)-4-(7-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]acetamide
• SMILES: CCOc1ccc([C@H]2C[C@@H](c3cc(F)c4c(c3)OCO4)CC2CC(=O)Nc2c(CC)cc(C)cc2CC)c(F)c1
• InChI: InChI=1S/C33H37F2NO4/c1-5-20-10-19(4)11-21(6-2)32(20)36-31(37)16-24-12-22(23-14-29(35)33-30(15-23)39-18-40-33)13-27(24)26-9-8-25(38-7-3)17-28(26)34/h8-11,14-15,17,22,24,27H,5-7,12-13,16,18H2,1-4H3,(H,36,37)/t22-,24?,27-/m0/s1
• InChIKey: QXNIVHCQTAPMQB-QKQXUSNTSA-N
• XLogP: 7.83
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethyl-4-methylphenyl)-2-[(2S,4S)-2-(4-ethoxy-2-fluorophenyl)-4-(7-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]acetamide?

The IUPAC name of N-(2,6-diethyl-4-methylphenyl)-2-[(2S,4S)-2-(4-ethoxy-2-fluorophenyl)-4-(7-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]acetamide (CID 163917498) is N-(2,6-diethyl-4-methylphenyl)-2-[(2S,4S)-2-(4-ethoxy-2-fluorophenyl)-4-(7-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]acetamide.

What is the SMILES notation for N-(2,6-diethyl-4-methylphenyl)-2-[(2S,4S)-2-(4-ethoxy-2-fluorophenyl)-4-(7-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]acetamide?

The canonical SMILES for N-(2,6-diethyl-4-methylphenyl)-2-[(2S,4S)-2-(4-ethoxy-2-fluorophenyl)-4-(7-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]acetamide is CCOc1ccc([C@H]2C[C@@H](c3cc(F)c4c(c3)OCO4)CC2CC(=O)Nc2c(CC)cc(C)cc2CC)c(F)c1.

What is the InChIKey of N-(2,6-diethyl-4-methylphenyl)-2-[(2S,4S)-2-(4-ethoxy-2-fluorophenyl)-4-(7-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]acetamide?

The InChIKey is QXNIVHCQTAPMQB-QKQXUSNTSA-N. The full InChI is InChI=1S/C33H37F2NO4/c1-5-20-10-19(4)11-21(6-2)32(20)36-31(37)16-24-12-22(23-14-29(35)33-30(15-23)39-18-40-33)13-27(24)26-9-8-25(38-7-3)17-28(26)34/h8-11,14-15,17,22,24,27H,5-7,12-13,16,18H2,1-4H3,(H,36,37)/t22-,24?,27-/m0/s1.

What are the key properties of N-(2,6-diethyl-4-methylphenyl)-2-[(2S,4S)-2-(4-ethoxy-2-fluorophenyl)-4-(7-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]acetamide?

N-(2,6-diethyl-4-methylphenyl)-2-[(2S,4S)-2-(4-ethoxy-2-fluorophenyl)-4-(7-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]acetamide has a molecular weight of 549.66 g/mol, XLogP of 7.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-diethyl-4-methylphenyl)-2-[(2S,4S)-2-(4-ethoxy-2-fluorophenyl)-4-(7-fluoro-1,3-benzodioxol-5-yl)cyclopentyl]acetamide is sourced from PubChem (CID 163917498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).