methyl-[6-[3-oxo-2-(pyrrolidin-2-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

C24H22F3N5O5 — CID 67044848

IUPACmethyl-[6-[3-oxo-2-(pyrrolidin-2-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCN(C(=O)O)c1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3CC3CCCN3)cc2[nH]1
InChIInChI=1S/C24H22F3N5O5/c1-31(22(35)36)21-29-17-9-8-13(11-18(17)30-21)23(37-20(34)24(25,26)27)16-7-3-2-6-15(16)19(33)32(23)12-14-5-4-10-28-14/h2-3,6-9,11,14,28H,4-5,10,12H2,1H3,(H,29,30)(H,35,36)
InChIKeyYKTGSCLWYCLWRU-UHFFFAOYSA-N
MW517.46 g/mol
LogP3.19
Rot. Bonds5

About methyl-[6-[3-oxo-2-(pyrrolidin-2-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid

methyl-[6-[3-oxo-2-(pyrrolidin-2-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (PubChem CID 67044848) has the molecular formula C24H22F3N5O5 and a molecular weight of 517.46 g/mol. Its IUPAC name is methyl-[6-[3-oxo-2-(pyrrolidin-2-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.

Molecular Properties

Compound Namemethyl-[6-[3-oxo-2-(pyrrolidin-2-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
PubChem CID67044848
Molecular FormulaC24H22F3N5O5
Molecular Weight517.46 g/mol
Exact Mass517.16
IUPAC Namemethyl-[6-[3-oxo-2-(pyrrolidin-2-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
SMILESCN(C(=O)O)c1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3CC3CCCN3)cc2[nH]1
InChIInChI=1S/C24H22F3N5O5/c1-31(22(35)36)21-29-17-9-8-13(11-18(17)30-21)23(37-20(34)24(25,26)27)16-7-3-2-6-15(16)19(33)32(23)12-14-5-4-10-28-14/h2-3,6-9,11,14,28H,4-5,10,12H2,1H3,(H,29,30)(H,35,36)
InChIKeyYKTGSCLWYCLWRU-UHFFFAOYSA-N
XLogP3.19
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl-[6-[3-oxo-2-(pyrrolidin-2-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The IUPAC name of methyl-[6-[3-oxo-2-(pyrrolidin-2-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid (CID 67044848) is methyl-[6-[3-oxo-2-(pyrrolidin-2-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid.
What is the SMILES notation for methyl-[6-[3-oxo-2-(pyrrolidin-2-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The canonical SMILES for methyl-[6-[3-oxo-2-(pyrrolidin-2-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is CN(C(=O)O)c1nc2ccc(C3(OC(=O)C(F)(F)F)c4ccccc4C(=O)N3CC3CCCN3)cc2[nH]1.
What is the InChIKey of methyl-[6-[3-oxo-2-(pyrrolidin-2-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
The InChIKey is YKTGSCLWYCLWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O5/c1-31(22(35)36)21-29-17-9-8-13(11-18(17)30-21)23(37-20(34)24(25,26)27)16-7-3-2-6-15(16)19(33)32(23)12-14-5-4-10-28-14/h2-3,6-9,11,14,28H,4-5,10,12H2,1H3,(H,29,30)(H,35,36).
What are the key properties of methyl-[6-[3-oxo-2-(pyrrolidin-2-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid?
methyl-[6-[3-oxo-2-(pyrrolidin-2-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid has a molecular weight of 517.46 g/mol, XLogP of 3.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[6-[3-oxo-2-(pyrrolidin-2-ylmethyl)-1-(2,2,2-trifluoroacetyl)oxyisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid is sourced from PubChem (CID 67044848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).