[(1R)-1-(tert-butylcarbamoyl)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindol-5-yl] trifluoromethanesulfonate

C28H27F3N2O5S — CID 87692640

IUPAC[(1R)-1-(tert-butylcarbamoyl)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindol-5-yl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]2C(=O)NC(C)(C)C
InChIInChI=1S/C28H27F3N2O5S/c1-17-22(38-39(36,37)28(29,30)31)15-14-21-23(17)26(35)33(24(21)25(34)32-27(2,3)4)16-19-12-8-9-13-20(19)18-10-6-5-7-11-18/h5-15,24H,16H2,1-4H3,(H,32,34)/t24-/m1/s1
InChIKeyUCGWJXOZZDIHTB-XMMPIXPASA-N
MW560.59 g/mol
LogP5.50
Rot. Bonds6

About [(1R)-1-(tert-butylcarbamoyl)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindol-5-yl] trifluoromethanesulfonate

[(1R)-1-(tert-butylcarbamoyl)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindol-5-yl] trifluoromethanesulfonate (PubChem CID 87692640) has the molecular formula C28H27F3N2O5S and a molecular weight of 560.59 g/mol. Its IUPAC name is [(1R)-1-(tert-butylcarbamoyl)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindol-5-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(1R)-1-(tert-butylcarbamoyl)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindol-5-yl] trifluoromethanesulfonate
PubChem CID87692640
Molecular FormulaC28H27F3N2O5S
Molecular Weight560.59 g/mol
Exact Mass560.16
IUPAC Name[(1R)-1-(tert-butylcarbamoyl)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindol-5-yl] trifluoromethanesulfonate
SMILESCc1c(OS(=O)(=O)C(F)(F)F)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]2C(=O)NC(C)(C)C
InChIInChI=1S/C28H27F3N2O5S/c1-17-22(38-39(36,37)28(29,30)31)15-14-21-23(17)26(35)33(24(21)25(34)32-27(2,3)4)16-19-12-8-9-13-20(19)18-10-6-5-7-11-18/h5-15,24H,16H2,1-4H3,(H,32,34)/t24-/m1/s1
InChIKeyUCGWJXOZZDIHTB-XMMPIXPASA-N
XLogP5.50
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.59
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(tert-butylcarbamoyl)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindol-5-yl] trifluoromethanesulfonate?
The IUPAC name of [(1R)-1-(tert-butylcarbamoyl)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindol-5-yl] trifluoromethanesulfonate (CID 87692640) is [(1R)-1-(tert-butylcarbamoyl)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindol-5-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(1R)-1-(tert-butylcarbamoyl)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindol-5-yl] trifluoromethanesulfonate?
The canonical SMILES for [(1R)-1-(tert-butylcarbamoyl)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindol-5-yl] trifluoromethanesulfonate is Cc1c(OS(=O)(=O)C(F)(F)F)ccc2c1C(=O)N(Cc1ccccc1-c1ccccc1)[C@H]2C(=O)NC(C)(C)C.
What is the InChIKey of [(1R)-1-(tert-butylcarbamoyl)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindol-5-yl] trifluoromethanesulfonate?
The InChIKey is UCGWJXOZZDIHTB-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27F3N2O5S/c1-17-22(38-39(36,37)28(29,30)31)15-14-21-23(17)26(35)33(24(21)25(34)32-27(2,3)4)16-19-12-8-9-13-20(19)18-10-6-5-7-11-18/h5-15,24H,16H2,1-4H3,(H,32,34)/t24-/m1/s1.
What are the key properties of [(1R)-1-(tert-butylcarbamoyl)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindol-5-yl] trifluoromethanesulfonate?
[(1R)-1-(tert-butylcarbamoyl)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindol-5-yl] trifluoromethanesulfonate has a molecular weight of 560.59 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(tert-butylcarbamoyl)-4-methyl-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87692640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).