methyl 1-[3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]azetidine-3-carboxylate

C20H18F3N3O2 — CID 126645049

IUPACmethyl 1-[3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2cccc(-n3c(C)nc4cc(C(F)(F)F)ccc43)c2)C1
InChIInChI=1S/C20H18F3N3O2/c1-12-24-17-8-14(20(21,22)23)6-7-18(17)26(12)16-5-3-4-15(9-16)25-10-13(11-25)19(27)28-2/h3-9,13H,10-11H2,1-2H3
InChIKeyGJQBUVJNUIQCFT-UHFFFAOYSA-N
MW389.38 g/mol
LogP3.96
Rot. Bonds3

About methyl 1-[3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]azetidine-3-carboxylate

methyl 1-[3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]azetidine-3-carboxylate (PubChem CID 126645049) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is methyl 1-[3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]azetidine-3-carboxylate
PubChem CID126645049
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Namemethyl 1-[3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(c2cccc(-n3c(C)nc4cc(C(F)(F)F)ccc43)c2)C1
InChIInChI=1S/C20H18F3N3O2/c1-12-24-17-8-14(20(21,22)23)6-7-18(17)26(12)16-5-3-4-15(9-16)25-10-13(11-25)19(27)28-2/h3-9,13H,10-11H2,1-2H3
InChIKeyGJQBUVJNUIQCFT-UHFFFAOYSA-N
XLogP3.96
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]azetidine-3-carboxylate (CID 126645049) is methyl 1-[3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]azetidine-3-carboxylate is COC(=O)C1CN(c2cccc(-n3c(C)nc4cc(C(F)(F)F)ccc43)c2)C1.
What is the InChIKey of methyl 1-[3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]azetidine-3-carboxylate?
The InChIKey is GJQBUVJNUIQCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-12-24-17-8-14(20(21,22)23)6-7-18(17)26(12)16-5-3-4-15(9-16)25-10-13(11-25)19(27)28-2/h3-9,13H,10-11H2,1-2H3.
What are the key properties of methyl 1-[3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]azetidine-3-carboxylate?
methyl 1-[3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]azetidine-3-carboxylate has a molecular weight of 389.38 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]azetidine-3-carboxylate is sourced from PubChem (CID 126645049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).