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

C25H28F6N4O6S — CID 87828846

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

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 87828846) has the molecular formula C25H28F6N4O6S and a molecular weight of 626.58 g/mol. Its IUPAC name is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-[2-(trifluoromethoxy)phenyl]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-[2-(trifluoromethoxy)phenyl]sulfonylamino]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87828846
• Molecular Formula: C25H28F6N4O6S
• Molecular Weight: 626.58 g/mol
• Exact Mass: 626.16
• IUPAC Name: N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propanamide;2,2,2-trifluoroacetic acid
• SMILES: CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCN(C)S(=O)(=O)c1ccccc1OC(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H27F3N4O4S.C2HF3O2/c1-29(15-11-17-7-9-18(10-8-17)22-27-13-14-28-22)21(31)12-16-30(2)35(32,33)20-6-4-3-5-19(20)34-23(24,25)26;3-2(4,5)1(6)7/h3-10H,11-16H2,1-2H3,(H,27,28);(H,6,7)
• InChIKey: MJGIHTIEUAVXIG-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 128.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.58
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[2-(trifluoromethoxy)phenyl]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-[2-(trifluoromethoxy)phenyl]sulfonylamino]propanamide;2,2,2-trifluoroacetic acid (CID 87828846) is N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-[2-(trifluoromethoxy)phenyl]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-[2-(trifluoromethoxy)phenyl]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-[2-(trifluoromethoxy)phenyl]sulfonylamino]propanamide;2,2,2-trifluoroacetic acid is CN(CCc1ccc(C2=NCCN2)cc1)C(=O)CCN(C)S(=O)(=O)c1ccccc1OC(F)(F)F.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-[2-(trifluoromethoxy)phenyl]sulfonylamino]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is MJGIHTIEUAVXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O4S.C2HF3O2/c1-29(15-11-17-7-9-18(10-8-17)22-27-13-14-28-22)21(31)12-16-30(2)35(32,33)20-6-4-3-5-19(20)34-23(24,25)26;3-2(4,5)1(6)7/h3-10H,11-16H2,1-2H3,(H,27,28);(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-[2-(trifluoromethoxy)phenyl]sulfonylamino]propanamide;2,2,2-trifluoroacetic acid?

N-[2-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]ethyl]-N-methyl-3-[methyl-[2-(trifluoromethoxy)phenyl]sulfonylamino]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 626.58 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-[2-(trifluoromethoxy)phenyl]sulfonylamino]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87828846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).