methyl N-[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

C25H18F4N4O5 — CID 91381629

IUPACmethyl N-[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)C(F)F)c3)cc2[nH]1
InChIInChI=1S/C25H18F4N4O5/c1-37-23(35)32-22-30-18-10-9-13(11-19(18)31-22)24(36)17-8-3-2-7-16(17)20(34)33(24)14-5-4-6-15(12-14)38-25(28,29)21(26)27/h2-12,21,36H,1H3,(H2,30,31,32,35)
InChIKeyZJYQGQVUWUEMRC-UHFFFAOYSA-N
MW530.43 g/mol
LogP4.83
Rot. Bonds6

About methyl N-[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate

methyl N-[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 91381629) has the molecular formula C25H18F4N4O5 and a molecular weight of 530.43 g/mol. Its IUPAC name is methyl N-[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
PubChem CID91381629
Molecular FormulaC25H18F4N4O5
Molecular Weight530.43 g/mol
Exact Mass530.12
IUPAC Namemethyl N-[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)C(F)F)c3)cc2[nH]1
InChIInChI=1S/C25H18F4N4O5/c1-37-23(35)32-22-30-18-10-9-13(11-19(18)31-22)24(36)17-8-3-2-7-16(17)20(34)33(24)14-5-4-6-15(12-14)38-25(28,29)21(26)27/h2-12,21,36H,1H3,(H2,30,31,32,35)
InChIKeyZJYQGQVUWUEMRC-UHFFFAOYSA-N
XLogP4.83
TPSA116.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.43
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate (CID 91381629) is methyl N-[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(OC(F)(F)C(F)F)c3)cc2[nH]1.
What is the InChIKey of methyl N-[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is ZJYQGQVUWUEMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4N4O5/c1-37-23(35)32-22-30-18-10-9-13(11-19(18)31-22)24(36)17-8-3-2-7-16(17)20(34)33(24)14-5-4-6-15(12-14)38-25(28,29)21(26)27/h2-12,21,36H,1H3,(H2,30,31,32,35).
What are the key properties of methyl N-[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate?
methyl N-[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 530.43 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[1-hydroxy-3-oxo-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 91381629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).