N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-phenylphenyl)sulfonylamino]propanamide;2,2,2-trifluoroacetic acid

C30H33F3N4O5S — CID 69436012

About N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-phenylphenyl)sulfonylamino]propanamide;2,2,2-trifluoroacetic acid

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-phenylphenyl)sulfonylamino]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 69436012) has the molecular formula C30H33F3N4O5S and a molecular weight of 618.68 g/mol. Its IUPAC name is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-phenylphenyl)sulfonylamino]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-phenylphenyl)sulfonylamino]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 69436012
• Molecular Formula: C30H33F3N4O5S
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.21
• IUPAC Name: N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-phenylphenyl)sulfonylamino]propanamide;2,2,2-trifluoroacetic acid
• SMILES: CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCN(C)S(=O)(=O)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H32N4O3S.C2HF3O2/c1-31(20-16-22-8-10-25(11-9-22)28-29-18-19-30-28)27(33)17-21-32(2)36(34,35)26-14-12-24(13-15-26)23-6-4-3-5-7-23;3-2(4,5)1(6)7/h3-15H,16-21H2,1-2H3,(H,29,30);(H,6,7)
• InChIKey: VGNWRVOCSUWUGK-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 119.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-phenylphenyl)sulfonylamino]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-phenylphenyl)sulfonylamino]propanamide;2,2,2-trifluoroacetic acid (CID 69436012) is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-phenylphenyl)sulfonylamino]propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-phenylphenyl)sulfonylamino]propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-phenylphenyl)sulfonylamino]propanamide;2,2,2-trifluoroacetic acid is CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCN(C)S(=O)(=O)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-phenylphenyl)sulfonylamino]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is VGNWRVOCSUWUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S.C2HF3O2/c1-31(20-16-22-8-10-25(11-9-22)28-29-18-19-30-28)27(33)17-21-32(2)36(34,35)26-14-12-24(13-15-26)23-6-4-3-5-7-23;3-2(4,5)1(6)7/h3-15H,16-21H2,1-2H3,(H,29,30);(H,6,7).

What are the key properties of N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-phenylphenyl)sulfonylamino]propanamide;2,2,2-trifluoroacetic acid?

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-phenylphenyl)sulfonylamino]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 618.68 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-(4-phenylphenyl)sulfonylamino]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69436012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).