1-[[4-(2-ethoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol

C23H28F3N3O3 — CID 132779489

IUPAC1-[[4-(2-ethoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
SMILESCCOCCOc1ccc(CN(C)CC(O)Cn2c(C(F)(F)F)nc3ccccc32)cc1
InChIInChI=1S/C23H28F3N3O3/c1-3-31-12-13-32-19-10-8-17(9-11-19)14-28(2)15-18(30)16-29-21-7-5-4-6-20(21)27-22(29)23(24,25)26/h4-11,18,30H,3,12-16H2,1-2H3
InChIKeyOPXWJAJWKRJISG-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.96
Rot. Bonds11

About 1-[[4-(2-ethoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol

1-[[4-(2-ethoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol (PubChem CID 132779489) has the molecular formula C23H28F3N3O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 1-[[4-(2-ethoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[[4-(2-ethoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
PubChem CID132779489
Molecular FormulaC23H28F3N3O3
Molecular Weight451.49 g/mol
Exact Mass451.21
IUPAC Name1-[[4-(2-ethoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
SMILESCCOCCOc1ccc(CN(C)CC(O)Cn2c(C(F)(F)F)nc3ccccc32)cc1
InChIInChI=1S/C23H28F3N3O3/c1-3-31-12-13-32-19-10-8-17(9-11-19)14-28(2)15-18(30)16-29-21-7-5-4-6-20(21)27-22(29)23(24,25)26/h4-11,18,30H,3,12-16H2,1-2H3
InChIKeyOPXWJAJWKRJISG-UHFFFAOYSA-N
XLogP3.96
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.96
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

(2R)-1-[[4-(2-hydroxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 129457241
1-[2-[4-[[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propyl]-methylamino]methyl]phenoxy]ethyl]pyrrolidin-2-one
CID 129456461
(2R)-1-[methyl-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]amino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 129458634
(2R)-1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 129459527
(2S)-1-(4-propan-2-ylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 1166400
1-[4-[(2R)-2-hydroxy-3-[2-(trifluoromethyl)benzimidazol-1-yl]propoxy]phenyl]propan-1-one
CID 30798447
(2R)-1-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl-methylamino]-3-indol-1-ylpropan-2-ol
CID 129457750
1-(2,3-dimethylindol-1-yl)-3-[[4-(2-hydroxyethoxy)phenyl]methyl-methylamino]propan-2-ol
CID 132765696
(2S)-1-(4-chloro-3-methylphenoxy)-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol
CID 35583929
N-benzyl-N-methyl-2-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-amine
CID 71635073
1-[2-(4-chlorophenoxy)ethyl]-2-(trifluoromethyl)benzimidazole
CID 611619
(1R)-1-[4-(trifluoromethoxy)phenyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanol
CID 97312272

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-ethoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?
The IUPAC name of 1-[[4-(2-ethoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol (CID 132779489) is 1-[[4-(2-ethoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[[4-(2-ethoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[[4-(2-ethoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol is CCOCCOc1ccc(CN(C)CC(O)Cn2c(C(F)(F)F)nc3ccccc32)cc1.
What is the InChIKey of 1-[[4-(2-ethoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?
The InChIKey is OPXWJAJWKRJISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O3/c1-3-31-12-13-32-19-10-8-17(9-11-19)14-28(2)15-18(30)16-29-21-7-5-4-6-20(21)27-22(29)23(24,25)26/h4-11,18,30H,3,12-16H2,1-2H3.
What are the key properties of 1-[[4-(2-ethoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol?
1-[[4-(2-ethoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol has a molecular weight of 451.49 g/mol, XLogP of 3.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-ethoxyethoxy)phenyl]methyl-methylamino]-3-[2-(trifluoromethyl)benzimidazol-1-yl]propan-2-ol is sourced from PubChem (CID 132779489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).