methyl-[6-[3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

C19H13F3N4O5 — CID 67044719

IUPACmethyl-[6-[3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCN(C(=O)O)c1nc2ccc(C3(OC(=O)C(F)(F)F)NC(=O)c4ccccc43)cc2[nH]1
InChIInChI=1S/C19H13F3N4O5/c1-26(17(29)30)16-23-12-7-6-9(8-13(12)24-16)18(31-15(28)19(20,21)22)11-5-3-2-4-10(11)14(27)25-18/h2-8H,1H3,(H,23,24)(H,25,27)(H,29,30)
InChIKeyYNSCGMDGRACIPP-UHFFFAOYSA-N
MW434.33 g/mol
LogP2.73
Rot. Bonds3

About methyl-[6-[3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

methyl-[6-[3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 67044719) has the molecular formula C19H13F3N4O5 and a molecular weight of 434.33 g/mol. Its IUPAC name is methyl-[6-[3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Namemethyl-[6-[3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID67044719
Molecular FormulaC19H13F3N4O5
Molecular Weight434.33 g/mol
Exact Mass434.08
IUPAC Namemethyl-[6-[3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCN(C(=O)O)c1nc2ccc(C3(OC(=O)C(F)(F)F)NC(=O)c4ccccc43)cc2[nH]1
InChIInChI=1S/C19H13F3N4O5/c1-26(17(29)30)16-23-12-7-6-9(8-13(12)24-16)18(31-15(28)19(20,21)22)11-5-3-2-4-10(11)14(27)25-18/h2-8H,1H3,(H,23,24)(H,25,27)(H,29,30)
InChIKeyYNSCGMDGRACIPP-UHFFFAOYSA-N
XLogP2.73
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl-[6-[3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of methyl-[6-[3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 67044719) is methyl-[6-[3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for methyl-[6-[3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for methyl-[6-[3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is CN(C(=O)O)c1nc2ccc(C3(OC(=O)C(F)(F)F)NC(=O)c4ccccc43)cc2[nH]1.
What is the InChIKey of methyl-[6-[3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is YNSCGMDGRACIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O5/c1-26(17(29)30)16-23-12-7-6-9(8-13(12)24-16)18(31-15(28)19(20,21)22)11-5-3-2-4-10(11)14(27)25-18/h2-8H,1H3,(H,23,24)(H,25,27)(H,29,30).
What are the key properties of methyl-[6-[3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
methyl-[6-[3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 434.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[6-[3-oxo-1-(2,2,2-trifluoroacetyl)oxy-2H-isoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 67044719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).