methyl N-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C25H19F3N4O4 — CID 11496932

IUPACmethyl N-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(C)cc(C(F)(F)F)c3)cc2[nH]1
InChIInChI=1S/C25H19F3N4O4/c1-13-9-15(25(26,27)28)11-16(10-13)32-21(33)17-5-3-4-6-18(17)24(32,35)14-7-8-19-20(12-14)30-22(29-19)31-23(34)36-2/h3-12,35H,1-2H3,(H2,29,30,31,34)
InChIKeyWXTPLKAEJCWOCO-UHFFFAOYSA-N
MW496.45 g/mol
LogP4.92
Rot. Bonds3

About methyl N-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11496932) has the molecular formula C25H19F3N4O4 and a molecular weight of 496.45 g/mol. Its IUPAC name is methyl N-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11496932
Molecular FormulaC25H19F3N4O4
Molecular Weight496.45 g/mol
Exact Mass496.14
IUPAC Namemethyl N-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(C)cc(C(F)(F)F)c3)cc2[nH]1
InChIInChI=1S/C25H19F3N4O4/c1-13-9-15(25(26,27)28)11-16(10-13)32-21(33)17-5-3-4-6-18(17)24(32,35)14-7-8-19-20(12-14)30-22(29-19)31-23(34)36-2/h3-12,35H,1-2H3,(H2,29,30,31,34)
InChIKeyWXTPLKAEJCWOCO-UHFFFAOYSA-N
XLogP4.92
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.45
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 11496932) is methyl N-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cc(C)cc(C(F)(F)F)c3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is WXTPLKAEJCWOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O4/c1-13-9-15(25(26,27)28)11-16(10-13)32-21(33)17-5-3-4-6-18(17)24(32,35)14-7-8-19-20(12-14)30-22(29-19)31-23(34)36-2/h3-12,35H,1-2H3,(H2,29,30,31,34).
What are the key properties of methyl N-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 496.45 g/mol, XLogP of 4.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11496932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).