methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate

C20H18F3N3O2 — CID 146198517

IUPACmethyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CN(c1nc3ccc(C(F)(F)F)cc3[nH]1)C2(C)C
InChIInChI=1S/C20H18F3N3O2/c1-19(2)14-6-4-5-12(17(27)28-3)13(14)10-26(19)18-24-15-8-7-11(20(21,22)23)9-16(15)25-18/h4-9H,10H2,1-3H3,(H,24,25)
InChIKeyVIFJPOQCSHOVQV-UHFFFAOYSA-N
MW389.38 g/mol
LogP4.62
Rot. Bonds2

About methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate

methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate (PubChem CID 146198517) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate
PubChem CID146198517
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Namemethyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CN(c1nc3ccc(C(F)(F)F)cc3[nH]1)C2(C)C
InChIInChI=1S/C20H18F3N3O2/c1-19(2)14-6-4-5-12(17(27)28-3)13(14)10-26(19)18-24-15-8-7-11(20(21,22)23)9-16(15)25-18/h4-9H,10H2,1-3H3,(H,24,25)
InChIKeyVIFJPOQCSHOVQV-UHFFFAOYSA-N
XLogP4.62
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate?
The IUPAC name of methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate (CID 146198517) is methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate.
What is the SMILES notation for methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate?
The canonical SMILES for methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate is COC(=O)c1cccc2c1CN(c1nc3ccc(C(F)(F)F)cc3[nH]1)C2(C)C.
What is the InChIKey of methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate?
The InChIKey is VIFJPOQCSHOVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-19(2)14-6-4-5-12(17(27)28-3)13(14)10-26(19)18-24-15-8-7-11(20(21,22)23)9-16(15)25-18/h4-9H,10H2,1-3H3,(H,24,25).
What are the key properties of methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate?
methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate has a molecular weight of 389.38 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,1-dimethyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-3H-isoindole-4-carboxylate is sourced from PubChem (CID 146198517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).