N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-phenylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C28H31F3N4O3 — CID 25119023

About N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-phenylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-phenylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 25119023) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-phenylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

• Compound Name: N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-phenylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• PubChem CID: 25119023
• Molecular Formula: C28H31F3N4O3
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.23
• IUPAC Name: N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-phenylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• SMILES: [H]/N=C(\N)COc1cccc(C(Cc2ccccc2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)c1
• InChI: InChI=1S/C28H31F3N4O3/c1-18(35-26(36)27(2,3)38-25-13-12-21(16-34-25)28(29,30)31)23(14-19-8-5-4-6-9-19)20-10-7-11-22(15-20)37-17-24(32)33/h4-13,15-16,18,23H,14,17H2,1-3H3,(H3,32,33)(H,35,36)
• InChIKey: BMULGWNZQRFPIK-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 110.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-phenylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The IUPAC name of N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-phenylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 25119023) is N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-phenylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

What is the SMILES notation for N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-phenylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The canonical SMILES for N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-phenylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is [H]/N=C(\N)COc1cccc(C(Cc2ccccc2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)c1.

What is the InChIKey of N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-phenylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The InChIKey is BMULGWNZQRFPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3/c1-18(35-26(36)27(2,3)38-25-13-12-21(16-34-25)28(29,30)31)23(14-19-8-5-4-6-9-19)20-10-7-11-22(15-20)37-17-24(32)33/h4-13,15-16,18,23H,14,17H2,1-3H3,(H3,32,33)(H,35,36).

What are the key properties of N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-phenylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-phenylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 528.58 g/mol, XLogP of 5.10, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-phenylbutan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 25119023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).