N,N-diethyl-3-[[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine

C27H28F3N3O2 — CID 141074168

IUPACN,N-diethyl-3-[[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine
SMILESCCN(CC)CCCOc1ccc2nc(-c3ccc(Oc4cccc(C(F)(F)F)c4)cc3)[nH]c2c1
InChIInChI=1S/C27H28F3N3O2/c1-3-33(4-2)15-6-16-34-22-13-14-24-25(18-22)32-26(31-24)19-9-11-21(12-10-19)35-23-8-5-7-20(17-23)27(28,29)30/h5,7-14,17-18H,3-4,6,15-16H2,1-2H3,(H,31,32)
InChIKeyCUMBOOAFDYVBLD-UHFFFAOYSA-N
MW483.53 g/mol
LogP7.15
Rot. Bonds10

About N,N-diethyl-3-[[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine

N,N-diethyl-3-[[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine (PubChem CID 141074168) has the molecular formula C27H28F3N3O2 and a molecular weight of 483.53 g/mol. Its IUPAC name is N,N-diethyl-3-[[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine.

Molecular Properties

Compound NameN,N-diethyl-3-[[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine
PubChem CID141074168
Molecular FormulaC27H28F3N3O2
Molecular Weight483.53 g/mol
Exact Mass483.21
IUPAC NameN,N-diethyl-3-[[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine
SMILESCCN(CC)CCCOc1ccc2nc(-c3ccc(Oc4cccc(C(F)(F)F)c4)cc3)[nH]c2c1
InChIInChI=1S/C27H28F3N3O2/c1-3-33(4-2)15-6-16-34-22-13-14-24-25(18-22)32-26(31-24)19-9-11-21(12-10-19)35-23-8-5-7-20(17-23)27(28,29)30/h5,7-14,17-18H,3-4,6,15-16H2,1-2H3,(H,31,32)
InChIKeyCUMBOOAFDYVBLD-UHFFFAOYSA-N
XLogP7.15
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[7-[3-(diethylamino)propoxy]-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
CID 59699344
2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole
CID 68842284
3-[4-(1H-benzimidazol-2-yl)phenoxy]-N,N-diethylpropan-1-amine
CID 19938404
3-[[2-[3-(4-tert-butylphenoxy)phenyl]-7-[3-(diethylamino)propoxy]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
CID 59699325
N,N-diethyl-2-[3-(trifluoromethyl)phenoxy]ethanamine
CID 2993848
4-[3-[4,6-bis[3-(diethylamino)propoxy]-1H-benzimidazol-2-yl]phenoxy]benzonitrile
CID 59699230
3-[[2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine
CID 138650020
N,N-diethyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;hydrochloride
CID 2993847
2-(3-butoxyphenyl)-6-methoxy-1H-benzimidazole
CID 110538781
4-(6-propoxy-1H-benzimidazol-2-yl)aniline
CID 82331892
3-[[2-[4-[2-(4-chlorophenyl)ethoxy]-2-[3-(diethylamino)propoxy]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-diethylpropan-1-amine
CID 59699150
N,N-diethyl-3-[4-[1-[3-(trifluoromethyl)phenyl]propyl]phenoxy]propan-1-amine
CID 173414314

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine?
The IUPAC name of N,N-diethyl-3-[[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine (CID 141074168) is N,N-diethyl-3-[[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine.
What is the SMILES notation for N,N-diethyl-3-[[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine?
The canonical SMILES for N,N-diethyl-3-[[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine is CCN(CC)CCCOc1ccc2nc(-c3ccc(Oc4cccc(C(F)(F)F)c4)cc3)[nH]c2c1.
What is the InChIKey of N,N-diethyl-3-[[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine?
The InChIKey is CUMBOOAFDYVBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O2/c1-3-33(4-2)15-6-16-34-22-13-14-24-25(18-22)32-26(31-24)19-9-11-21(12-10-19)35-23-8-5-7-20(17-23)27(28,29)30/h5,7-14,17-18H,3-4,6,15-16H2,1-2H3,(H,31,32).
What are the key properties of N,N-diethyl-3-[[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine?
N,N-diethyl-3-[[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine has a molecular weight of 483.53 g/mol, XLogP of 7.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine is sourced from PubChem (CID 141074168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).