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

C38H38F3N3O3 — CID 147463663

IUPAC4-(2-aminoethoxy)-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one
SMILESCOc1ccc(-c2c(-c3ccc(C)cc3)nc(-c3cc(C)cc(C(F)(F)F)c3)n2Cc2ccc(C(=O)CCCOCCN)cc2)cc1
InChIInChI=1S/C38H38F3N3O3/c1-25-6-10-29(11-7-25)35-36(30-14-16-33(46-3)17-15-30)44(37(43-35)31-21-26(2)22-32(23-31)38(39,40)41)24-27-8-12-28(13-9-27)34(45)5-4-19-47-20-18-42/h6-17,21-23H,4-5,18-20,24,42H2,1-3H3
InChIKeyFAKFPQMPKGFKEY-UHFFFAOYSA-N
MW641.73 g/mol
LogP8.51
Rot. Bonds13

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

4-(2-aminoethoxy)-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one (PubChem CID 147463663) has the molecular formula C38H38F3N3O3 and a molecular weight of 641.73 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one.

Molecular Properties

Compound Name4-(2-aminoethoxy)-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one
PubChem CID147463663
Molecular FormulaC38H38F3N3O3
Molecular Weight641.73 g/mol
Exact Mass641.29
IUPAC Name4-(2-aminoethoxy)-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one
SMILESCOc1ccc(-c2c(-c3ccc(C)cc3)nc(-c3cc(C)cc(C(F)(F)F)c3)n2Cc2ccc(C(=O)CCCOCCN)cc2)cc1
InChIInChI=1S/C38H38F3N3O3/c1-25-6-10-29(11-7-25)35-36(30-14-16-33(46-3)17-15-30)44(37(43-35)31-21-26(2)22-32(23-31)38(39,40)41)24-27-8-12-28(13-9-27)34(45)5-4-19-47-20-18-42/h6-17,21-23H,4-5,18-20,24,42H2,1-3H3
InChIKeyFAKFPQMPKGFKEY-UHFFFAOYSA-N
XLogP8.51
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 58.51
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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Related Compounds

Apoptozole
CID 24894064
N-[4-benzyl-5-(4-methoxyphenyl)-1-methylimidazol-2-yl]-2-fluorobenzamide
CID 60157525
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
1-Benzyl-2-(4-methoxyphenyl)-5-phenyl-4-[4-(trifluoromethyl)phenyl]imidazole
CID 71504550
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
1-[3-[6-[2-(4-Methoxyphenyl)ethylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]ethanone
CID 117082943
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
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(4-methoxy-3,5-dimethylphenyl)methyl]methanamine
CID 18437659
N-[(3-butyl-2,5-diphenylimidazol-4-yl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-[(4-methoxy-3-methylphenyl)methyl]methanamine
CID 18437660

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one?
The IUPAC name of 4-(2-aminoethoxy)-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one (CID 147463663) is 4-(2-aminoethoxy)-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one.
What is the SMILES notation for 4-(2-aminoethoxy)-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one?
The canonical SMILES for 4-(2-aminoethoxy)-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one is COc1ccc(-c2c(-c3ccc(C)cc3)nc(-c3cc(C)cc(C(F)(F)F)c3)n2Cc2ccc(C(=O)CCCOCCN)cc2)cc1.
What is the InChIKey of 4-(2-aminoethoxy)-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one?
The InChIKey is FAKFPQMPKGFKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F3N3O3/c1-25-6-10-29(11-7-25)35-36(30-14-16-33(46-3)17-15-30)44(37(43-35)31-21-26(2)22-32(23-31)38(39,40)41)24-27-8-12-28(13-9-27)34(45)5-4-19-47-20-18-42/h6-17,21-23H,4-5,18-20,24,42H2,1-3H3.
What are the key properties of 4-(2-aminoethoxy)-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one?
4-(2-aminoethoxy)-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one has a molecular weight of 641.73 g/mol, XLogP of 8.51, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-1-[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one is sourced from PubChem (CID 147463663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).