methyl 2-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate

C18H18F3N3O2 — CID 146198598

IUPACmethyl 2-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CN(c1nc3c([nH]1)CC(C(F)(F)F)CC3)C2
InChIInChI=1S/C18H18F3N3O2/c1-26-16(25)12-4-2-3-10-8-24(9-13(10)12)17-22-14-6-5-11(18(19,20)21)7-15(14)23-17/h2-4,11H,5-9H2,1H3,(H,22,23)
InChIKeyJPGQXIKJNUVNLU-UHFFFAOYSA-N
MW365.36 g/mol
LogP3.38
Rot. Bonds2

About methyl 2-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate

methyl 2-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate (PubChem CID 146198598) has the molecular formula C18H18F3N3O2 and a molecular weight of 365.36 g/mol. Its IUPAC name is methyl 2-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate
PubChem CID146198598
Molecular FormulaC18H18F3N3O2
Molecular Weight365.36 g/mol
Exact Mass365.14
IUPAC Namemethyl 2-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CN(c1nc3c([nH]1)CC(C(F)(F)F)CC3)C2
InChIInChI=1S/C18H18F3N3O2/c1-26-16(25)12-4-2-3-10-8-24(9-13(10)12)17-22-14-6-5-11(18(19,20)21)7-15(14)23-17/h2-4,11H,5-9H2,1H3,(H,22,23)
InChIKeyJPGQXIKJNUVNLU-UHFFFAOYSA-N
XLogP3.38
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate?
The IUPAC name of methyl 2-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate (CID 146198598) is methyl 2-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate.
What is the SMILES notation for methyl 2-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate?
The canonical SMILES for methyl 2-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate is COC(=O)c1cccc2c1CN(c1nc3c([nH]1)CC(C(F)(F)F)CC3)C2.
What is the InChIKey of methyl 2-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate?
The InChIKey is JPGQXIKJNUVNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2/c1-26-16(25)12-4-2-3-10-8-24(9-13(10)12)17-22-14-6-5-11(18(19,20)21)7-15(14)23-17/h2-4,11H,5-9H2,1H3,(H,22,23).
What are the key properties of methyl 2-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate?
methyl 2-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate has a molecular weight of 365.36 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate is sourced from PubChem (CID 146198598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).