4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one

C39H40F3N3O5 — CID 146742413

IUPAC4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one
SMILESCOc1cccc(-c2nc(-c3ccc(C(F)(F)F)cc3)n(Cc3ccc(C(=O)CCCOCCOCCN)cc3)c2-c2cccc(OC)c2)c1
InChIInChI=1S/C39H40F3N3O5/c1-47-33-8-3-6-30(24-33)36-37(31-7-4-9-34(25-31)48-2)45(38(44-36)29-15-17-32(18-16-29)39(40,41)42)26-27-11-13-28(14-12-27)35(46)10-5-20-49-22-23-50-21-19-43/h3-4,6-9,11-18,24-25H,5,10,19-23,26,43H2,1-2H3
InChIKeyRLBSJCHSFTWUFO-UHFFFAOYSA-N
MW687.76 g/mol
LogP7.92
Rot. Bonds17

About 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one (PubChem CID 146742413) has the molecular formula C39H40F3N3O5 and a molecular weight of 687.76 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one.

Molecular Properties

Compound Name4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one
PubChem CID146742413
Molecular FormulaC39H40F3N3O5
Molecular Weight687.76 g/mol
Exact Mass687.29
IUPAC Name4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one
SMILESCOc1cccc(-c2nc(-c3ccc(C(F)(F)F)cc3)n(Cc3ccc(C(=O)CCCOCCOCCN)cc3)c2-c2cccc(OC)c2)c1
InChIInChI=1S/C39H40F3N3O5/c1-47-33-8-3-6-30(24-33)36-37(31-7-4-9-34(25-31)48-2)45(38(44-36)29-15-17-32(18-16-29)39(40,41)42)26-27-11-13-28(14-12-27)35(46)10-5-20-49-22-23-50-21-19-43/h3-4,6-9,11-18,24-25H,5,10,19-23,26,43H2,1-2H3
InChIKeyRLBSJCHSFTWUFO-UHFFFAOYSA-N
XLogP7.92
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.76
LogP ≤ 57.92
H-Bond Donors ≤ 51
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
N-(3-aminopropyl)-N-[(1R)-1-[1-benzyl-4-(3-methoxyphenyl)imidazol-2-yl]-2-methylpropyl]-4-(trifluoromethyl)benzamide
CID 11577724
[4,5-Bis(4-methoxyphenyl)-1-methylimidazol-2-yl]-(4-fluorophenyl)methanone
CID 14278045
1-[4-[[1,3-Benzodioxol-5-ylmethyl-[[3-butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl]amino]methyl]phenyl]ethanone
CID 18437756
1-[4-[[(3-Butyl-2,5-diphenylimidazol-4-yl)methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone
CID 18437757
1-[4-[[[3-Butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]phenyl]ethanone
CID 18437758
4-[[[3-Butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)amino]methyl]benzoic acid
CID 18437932
4-[[[3-Butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]amino]methyl]benzamide
CID 18437934
4-[[[3-Butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[3-(difluoromethoxy)phenyl]methyl]amino]methyl]benzamide
CID 18437937
4-[[[3-Butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzamide
CID 18437939
4-[[[3-Butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[(3-ethoxyphenyl)methyl]amino]methyl]benzoic acid
CID 18437941
4-[[[3-Butyl-2-phenyl-5-(trifluoromethyl)imidazol-4-yl]methyl-[[4-(difluoromethoxy)phenyl]methyl]amino]methyl]benzamide
CID 18437945

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one?
The IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one (CID 146742413) is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one.
What is the SMILES notation for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one?
The canonical SMILES for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one is COc1cccc(-c2nc(-c3ccc(C(F)(F)F)cc3)n(Cc3ccc(C(=O)CCCOCCOCCN)cc3)c2-c2cccc(OC)c2)c1.
What is the InChIKey of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one?
The InChIKey is RLBSJCHSFTWUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40F3N3O5/c1-47-33-8-3-6-30(24-33)36-37(31-7-4-9-34(25-31)48-2)45(38(44-36)29-15-17-32(18-16-29)39(40,41)42)26-27-11-13-28(14-12-27)35(46)10-5-20-49-22-23-50-21-19-43/h3-4,6-9,11-18,24-25H,5,10,19-23,26,43H2,1-2H3.
What are the key properties of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one?
4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one has a molecular weight of 687.76 g/mol, XLogP of 7.92, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(3-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one is sourced from PubChem (CID 146742413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).