N-[4-(4-bromophenyl)-3-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C34H42BrF3N2O6 — CID 25120789

About N-[4-(4-bromophenyl)-3-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

N-[4-(4-bromophenyl)-3-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 25120789) has the molecular formula C34H42BrF3N2O6 and a molecular weight of 711.62 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-3-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

• Compound Name: N-[4-(4-bromophenyl)-3-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• PubChem CID: 25120789
• Molecular Formula: C34H42BrF3N2O6
• Molecular Weight: 711.62 g/mol
• Exact Mass: 710.22
• IUPAC Name: N-[4-(4-bromophenyl)-3-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• SMILES: CCOCCOCCOCCOc1cccc(C(Cc2ccc(Br)cc2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)c1
• InChI: InChI=1S/C34H42BrF3N2O6/c1-5-42-15-16-43-17-18-44-19-20-45-29-8-6-7-26(22-29)30(21-25-9-12-28(35)13-10-25)24(2)40-32(41)33(3,4)46-31-14-11-27(23-39-31)34(36,37)38/h6-14,22-24,30H,5,15-21H2,1-4H3,(H,40,41)
• InChIKey: XKPSIYBMWREEOD-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 88.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.62
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-3-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The IUPAC name of N-[4-(4-bromophenyl)-3-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 25120789) is N-[4-(4-bromophenyl)-3-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

What is the SMILES notation for N-[4-(4-bromophenyl)-3-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The canonical SMILES for N-[4-(4-bromophenyl)-3-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is CCOCCOCCOCCOc1cccc(C(Cc2ccc(Br)cc2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)c1.

What is the InChIKey of N-[4-(4-bromophenyl)-3-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The InChIKey is XKPSIYBMWREEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42BrF3N2O6/c1-5-42-15-16-43-17-18-44-19-20-45-29-8-6-7-26(22-29)30(21-25-9-12-28(35)13-10-25)24(2)40-32(41)33(3,4)46-31-14-11-27(23-39-31)34(36,37)38/h6-14,22-24,30H,5,15-21H2,1-4H3,(H,40,41).

What are the key properties of N-[4-(4-bromophenyl)-3-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

N-[4-(4-bromophenyl)-3-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 711.62 g/mol, XLogP of 7.00, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromophenyl)-3-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]phenyl]butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 25120789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).