2-(6-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine

C21H20F3N5O2 — CID 29087980

IUPAC2-(6-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCOc1ccc2nc(CCN(C)Cc3nc(-c4ccc(C(F)(F)F)cc4)no3)[nH]c2c1
InChIInChI=1S/C21H20F3N5O2/c1-29(10-9-18-25-16-8-7-15(30-2)11-17(16)26-18)12-19-27-20(28-31-19)13-3-5-14(6-4-13)21(22,23)24/h3-8,11H,9-10,12H2,1-2H3,(H,25,26)
InChIKeySQIZDIKJDPYMOJ-UHFFFAOYSA-N
MW431.42 g/mol
LogP4.31
Rot. Bonds7

About 2-(6-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine

2-(6-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine (PubChem CID 29087980) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 2-(6-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(6-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
PubChem CID29087980
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name2-(6-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
SMILESCOc1ccc2nc(CCN(C)Cc3nc(-c4ccc(C(F)(F)F)cc4)no3)[nH]c2c1
InChIInChI=1S/C21H20F3N5O2/c1-29(10-9-18-25-16-8-7-15(30-2)11-17(16)26-18)12-19-27-20(28-31-19)13-3-5-14(6-4-13)21(22,23)24/h3-8,11H,9-10,12H2,1-2H3,(H,25,26)
InChIKeySQIZDIKJDPYMOJ-UHFFFAOYSA-N
XLogP4.31
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The IUPAC name of 2-(6-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine (CID 29087980) is 2-(6-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine.
What is the SMILES notation for 2-(6-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The canonical SMILES for 2-(6-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine is COc1ccc2nc(CCN(C)Cc3nc(-c4ccc(C(F)(F)F)cc4)no3)[nH]c2c1.
What is the InChIKey of 2-(6-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
The InChIKey is SQIZDIKJDPYMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-29(10-9-18-25-16-8-7-15(30-2)11-17(16)26-18)12-19-27-20(28-31-19)13-3-5-14(6-4-13)21(22,23)24/h3-8,11H,9-10,12H2,1-2H3,(H,25,26).
What are the key properties of 2-(6-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine?
2-(6-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine has a molecular weight of 431.42 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-1H-benzimidazol-2-yl)-N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 29087980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).