1-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]imidazole

C21H17F3N2OS — CID 22313984

IUPAC1-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]imidazole
SMILESCc1sc2cc(OCCn3ccnc3)ccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17F3N2OS/c1-14-20(15-2-4-16(5-3-15)21(22,23)24)18-7-6-17(12-19(18)28-14)27-11-10-26-9-8-25-13-26/h2-9,12-13H,10-11H2,1H3
InChIKeyLTNWBYDRJVINFM-UHFFFAOYSA-N
MW402.44 g/mol
LogP6.17
Rot. Bonds5

About 1-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]imidazole

1-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]imidazole (PubChem CID 22313984) has the molecular formula C21H17F3N2OS and a molecular weight of 402.44 g/mol. Its IUPAC name is 1-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]imidazole.

Molecular Properties

Compound Name1-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]imidazole
PubChem CID22313984
Molecular FormulaC21H17F3N2OS
Molecular Weight402.44 g/mol
Exact Mass402.10
IUPAC Name1-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]imidazole
SMILESCc1sc2cc(OCCn3ccnc3)ccc2c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17F3N2OS/c1-14-20(15-2-4-16(5-3-15)21(22,23)24)18-7-6-17(12-19(18)28-14)27-11-10-26-9-8-25-13-26/h2-9,12-13H,10-11H2,1H3
InChIKeyLTNWBYDRJVINFM-UHFFFAOYSA-N
XLogP6.17
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.44
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]imidazole?
The IUPAC name of 1-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]imidazole (CID 22313984) is 1-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]imidazole.
What is the SMILES notation for 1-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]imidazole?
The canonical SMILES for 1-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]imidazole is Cc1sc2cc(OCCn3ccnc3)ccc2c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]imidazole?
The InChIKey is LTNWBYDRJVINFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2OS/c1-14-20(15-2-4-16(5-3-15)21(22,23)24)18-7-6-17(12-19(18)28-14)27-11-10-26-9-8-25-13-26/h2-9,12-13H,10-11H2,1H3.
What are the key properties of 1-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]imidazole?
1-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]imidazole has a molecular weight of 402.44 g/mol, XLogP of 6.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-methyl-3-[4-(trifluoromethyl)phenyl]-1-benzothiophen-6-yl]oxy]ethyl]imidazole is sourced from PubChem (CID 22313984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).