N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methyl-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide

C23H27F3N4O4S — CID 68884752

IUPACN-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methyl-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide
SMILESCN(Cc1ccc(C2=NCCN2)cc1)C(=O)COCCN(C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H27F3N4O4S/c1-29(15-17-6-8-18(9-7-17)22-27-10-11-28-22)21(31)16-34-13-12-30(2)35(32,33)20-5-3-4-19(14-20)23(24,25)26/h3-9,14H,10-13,15-16H2,1-2H3,(H,27,28)
InChIKeyWRPBCAYYXSHGRJ-UHFFFAOYSA-N
MW512.55 g/mol
LogP2.35
Rot. Bonds10

About N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methyl-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide

N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methyl-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide (PubChem CID 68884752) has the molecular formula C23H27F3N4O4S and a molecular weight of 512.55 g/mol. Its IUPAC name is N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methyl-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide.

Molecular Properties

Compound NameN-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methyl-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide
PubChem CID68884752
Molecular FormulaC23H27F3N4O4S
Molecular Weight512.55 g/mol
Exact Mass512.17
IUPAC NameN-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methyl-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide
SMILESCN(Cc1ccc(C2=NCCN2)cc1)C(=O)COCCN(C)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H27F3N4O4S/c1-29(15-17-6-8-18(9-7-17)22-27-10-11-28-22)21(31)16-34-13-12-30(2)35(32,33)20-5-3-4-19(14-20)23(24,25)26/h3-9,14H,10-13,15-16H2,1-2H3,(H,27,28)
InChIKeyWRPBCAYYXSHGRJ-UHFFFAOYSA-N
XLogP2.35
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methyl-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide?
The IUPAC name of N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methyl-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide (CID 68884752) is N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methyl-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide.
What is the SMILES notation for N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methyl-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide?
The canonical SMILES for N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methyl-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide is CN(Cc1ccc(C2=NCCN2)cc1)C(=O)COCCN(C)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methyl-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide?
The InChIKey is WRPBCAYYXSHGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O4S/c1-29(15-17-6-8-18(9-7-17)22-27-10-11-28-22)21(31)16-34-13-12-30(2)35(32,33)20-5-3-4-19(14-20)23(24,25)26/h3-9,14H,10-13,15-16H2,1-2H3,(H,27,28).
What are the key properties of N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methyl-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide?
N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methyl-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide has a molecular weight of 512.55 g/mol, XLogP of 2.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methyl-2-[2-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide is sourced from PubChem (CID 68884752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).