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

C24H18F3N3O2 — CID 146198601

IUPACmethyl 2-[4-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CN(c1nc3c(-c4ccccc4)cc(C(F)(F)F)cc3[nH]1)C2
InChIInChI=1S/C24H18F3N3O2/c1-32-22(31)17-9-5-8-15-12-30(13-19(15)17)23-28-20-11-16(24(25,26)27)10-18(21(20)29-23)14-6-3-2-4-7-14/h2-11H,12-13H2,1H3,(H,28,29)
InChIKeyLNYLRLAXRUTAOK-UHFFFAOYSA-N
MW437.42 g/mol
LogP5.56
Rot. Bonds3

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

methyl 2-[4-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate (PubChem CID 146198601) has the molecular formula C24H18F3N3O2 and a molecular weight of 437.42 g/mol. Its IUPAC name is methyl 2-[4-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate
PubChem CID146198601
Molecular FormulaC24H18F3N3O2
Molecular Weight437.42 g/mol
Exact Mass437.14
IUPAC Namemethyl 2-[4-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1CN(c1nc3c(-c4ccccc4)cc(C(F)(F)F)cc3[nH]1)C2
InChIInChI=1S/C24H18F3N3O2/c1-32-22(31)17-9-5-8-15-12-30(13-19(15)17)23-28-20-11-16(24(25,26)27)10-18(21(20)29-23)14-6-3-2-4-7-14/h2-11H,12-13H2,1H3,(H,28,29)
InChIKeyLNYLRLAXRUTAOK-UHFFFAOYSA-N
XLogP5.56
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.42
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate?
The IUPAC name of methyl 2-[4-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate (CID 146198601) is methyl 2-[4-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate.
What is the SMILES notation for methyl 2-[4-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate?
The canonical SMILES for methyl 2-[4-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate is COC(=O)c1cccc2c1CN(c1nc3c(-c4ccccc4)cc(C(F)(F)F)cc3[nH]1)C2.
What is the InChIKey of methyl 2-[4-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate?
The InChIKey is LNYLRLAXRUTAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2/c1-32-22(31)17-9-5-8-15-12-30(13-19(15)17)23-28-20-11-16(24(25,26)27)10-18(21(20)29-23)14-6-3-2-4-7-14/h2-11H,12-13H2,1H3,(H,28,29).
What are the key properties of methyl 2-[4-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate?
methyl 2-[4-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate has a molecular weight of 437.42 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-phenyl-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-dihydroisoindole-4-carboxylate is sourced from PubChem (CID 146198601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).