N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide

C38H39F3N4O3 — CID 122436576

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide
SMILESCc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C38H39F3N4O3/c1-26-3-9-29(10-4-26)34-35(30-11-5-27(2)6-12-30)45(36(44-34)31-15-17-33(18-16-31)38(39,40)41)25-28-7-13-32(14-8-28)37(46)43-20-22-48-24-23-47-21-19-42/h3-18H,19-25,42H2,1-2H3,(H,43,46)
InChIKeyWTEAEZHCNRTNFR-UHFFFAOYSA-N
MW656.75 g/mol
LogP7.29
Rot. Bonds14

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide (PubChem CID 122436576) has the molecular formula C38H39F3N4O3 and a molecular weight of 656.75 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide
PubChem CID122436576
Molecular FormulaC38H39F3N4O3
Molecular Weight656.75 g/mol
Exact Mass656.30
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide
SMILESCc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C38H39F3N4O3/c1-26-3-9-29(10-4-26)34-35(30-11-5-27(2)6-12-30)45(36(44-34)31-15-17-33(18-16-31)38(39,40)41)25-28-7-13-32(14-8-28)37(46)43-20-22-48-24-23-47-21-19-42/h3-18H,19-25,42H2,1-2H3,(H,43,46)
InChIKeyWTEAEZHCNRTNFR-UHFFFAOYSA-N
XLogP7.29
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.75
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxy-3-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide
CID 122436552
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-[2,4-bis(trifluoromethyl)phenyl]-4,5-bis(4-chlorophenyl)imidazol-1-yl]methyl]benzamide
CID 122436619
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-chlorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]benzamide
CID 122436616
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-2-pyridin-3-ylimidazol-1-yl]methyl]benzamide
CID 122436657
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dicyanophenyl)-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]benzamide
CID 122436734
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[2-(3,5-dimethylphenyl)-4,5-bis(2-methylphenyl)imidazol-1-yl]methyl]benzamide
CID 122436606
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-methylbenzamide;ethane
CID 143583879
4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]-N-methylbenzamide
CID 122436652
4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[2-(3,5-dimethoxyphenyl)-4,5-bis(4-fluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
CID 160923208
N-[2-(4-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 8960957
4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4-[4-(hydroxymethyl)phenyl]-5-(4-methoxyphenyl)-2-(2,3,4,5,6-pentafluorophenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
CID 160699827
4-[[2-[3,5-bis(trifluoromethyl)phenyl]-4,5-bis(4-methoxyphenyl)imidazol-1-yl]methyl]-N'-hydroxybenzenecarboximidamide
CID 142732325

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide (CID 122436576) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide is Cc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide?
The InChIKey is WTEAEZHCNRTNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N4O3/c1-26-3-9-29(10-4-26)34-35(30-11-5-27(2)6-12-30)45(36(44-34)31-15-17-33(18-16-31)38(39,40)41)25-28-7-13-32(14-8-28)37(46)43-20-22-48-24-23-47-21-19-42/h3-18H,19-25,42H2,1-2H3,(H,43,46).
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide has a molecular weight of 656.75 g/mol, XLogP of 7.29, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 122436576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).