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

C28H30ClF3N4O3 — CID 25119024

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

N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 25119024) has the molecular formula C28H30ClF3N4O3 and a molecular weight of 563.02 g/mol. Its IUPAC name is N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

• Compound Name: N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• PubChem CID: 25119024
• Molecular Formula: C28H30ClF3N4O3
• Molecular Weight: 563.02 g/mol
• Exact Mass: 562.20
• IUPAC Name: N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• SMILES: [H]/N=C(\N)COc1cccc(C(Cc2ccc(Cl)cc2)C(C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)c1
• InChI: InChI=1S/C28H30ClF3N4O3/c1-17(36-26(37)27(2,3)39-25-12-9-20(15-35-25)28(30,31)32)23(13-18-7-10-21(29)11-8-18)19-5-4-6-22(14-19)38-16-24(33)34/h4-12,14-15,17,23H,13,16H2,1-3H3,(H3,33,34)(H,36,37)
• InChIKey: SKHJGUGSMBWCFT-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 110.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.02
LogP ≤ 5	5.76
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-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The IUPAC name of N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 25119024) is N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-(4-chlorophenyl)butan-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-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The canonical SMILES for N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is [H]/N=C(\N)COc1cccc(C(Cc2ccc(Cl)cc2)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-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The InChIKey is SKHJGUGSMBWCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N4O3/c1-17(36-26(37)27(2,3)39-25-12-9-20(15-35-25)28(30,31)32)23(13-18-7-10-21(29)11-8-18)19-5-4-6-22(14-19)38-16-24(33)34/h4-12,14-15,17,23H,13,16H2,1-3H3,(H3,33,34)(H,36,37).

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

N-[3-[3-(2-amino-2-iminoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 563.02 g/mol, XLogP of 5.76, 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-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 25119024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).