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

C38H39F3N4O5 — CID 122436547

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide
SMILESCOc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H39F3N4O5/c1-47-32-15-9-27(10-16-32)34-35(28-11-17-33(48-2)18-12-28)45(36(44-34)29-7-13-31(14-8-29)38(39,40)41)25-26-3-5-30(6-4-26)37(46)43-20-22-50-24-23-49-21-19-42/h3-18H,19-25,42H2,1-2H3,(H,43,46)
InChIKeyHFVMWCDZMPSSDE-UHFFFAOYSA-N
MW688.75 g/mol
LogP6.69
Rot. Bonds16

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide (PubChem CID 122436547) has the molecular formula C38H39F3N4O5 and a molecular weight of 688.75 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide
PubChem CID122436547
Molecular FormulaC38H39F3N4O5
Molecular Weight688.75 g/mol
Exact Mass688.29
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide
SMILESCOc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C38H39F3N4O5/c1-47-32-15-9-27(10-16-32)34-35(28-11-17-33(48-2)18-12-28)45(36(44-34)29-7-13-31(14-8-29)38(39,40)41)25-26-3-5-30(6-4-26)37(46)43-20-22-50-24-23-49-21-19-42/h3-18H,19-25,42H2,1-2H3,(H,43,46)
InChIKeyHFVMWCDZMPSSDE-UHFFFAOYSA-N
XLogP6.69
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.75
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Apoptozole
CID 24894064
4-[2-(1-Amino-ethyl)-4-(4-methoxy-phenyl)-imidazol-1-ylmethyl]-N-propyl-benzamide
CID 24982174
N-[4-benzyl-5-(4-methoxyphenyl)-1-methylimidazol-2-yl]-2-fluorobenzamide
CID 60157525
4-[2-(1-Amino-ethyl)-4-(4-methoxy-phenyl)-imidazol-1-ylmethyl]-N-(4-methyl-benzyl)-benzamide
CID 24982204
2-(4-butoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
CID 73346111
4-methoxy-N-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1-methylimidazol-2-yl]benzamide
CID 168278847
4-methoxy-N-(4-methoxybenzoyl)-N-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1-methylimidazol-2-yl]benzamide
CID 168296492
N-[4-benzyl-5-(4-methoxyphenyl)-1-methylimidazol-2-yl]benzamide
CID 60157537
4-fluoro-N-[[4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]methyl]benzamide
CID 42691446
3-Fluoro-N-({4-[5-(4-methoxyphenyl)-1H-imidazol-2-YL]phenyl}methyl)-5-(trifluoromethyl)benzamide
CID 46089588
4-Fluoro-N-({4-[5-(4-methoxyphenyl)-1H-imidazol-2-YL]phenyl}methyl)-3-(trifluoromethyl)benzamide
CID 46089589
2,3,4-trifluoro-N-[[4-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]phenyl]methyl]benzamide
CID 46089595

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-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-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide (CID 122436547) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide is COc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)n(Cc3ccc(C(=O)NCCOCCOCCN)cc3)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide?
The InChIKey is HFVMWCDZMPSSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F3N4O5/c1-47-32-15-9-27(10-16-32)34-35(28-11-17-33(48-2)18-12-28)45(36(44-34)29-7-13-31(14-8-29)38(39,40)41)25-26-3-5-30(6-4-26)37(46)43-20-22-50-24-23-49-21-19-42/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-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide has a molecular weight of 688.75 g/mol, XLogP of 6.69, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4,5-bis(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 122436547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).