2-benzhydryl-3-oxo-N-(4,4,4-trifluorobutyl)-1H-isoindole-1-carboxamide

C26H23F3N2O2 — CID 68774032

IUPAC2-benzhydryl-3-oxo-N-(4,4,4-trifluorobutyl)-1H-isoindole-1-carboxamide
SMILESO=C(NCCCC(F)(F)F)C1c2ccccc2C(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23F3N2O2/c27-26(28,29)16-9-17-30-24(32)23-20-14-7-8-15-21(20)25(33)31(23)22(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-8,10-15,22-23H,9,16-17H2,(H,30,32)
InChIKeyCOTJYJXSEYLLGT-UHFFFAOYSA-N
MW452.48 g/mol
LogP5.43
Rot. Bonds7

About 2-benzhydryl-3-oxo-N-(4,4,4-trifluorobutyl)-1H-isoindole-1-carboxamide

2-benzhydryl-3-oxo-N-(4,4,4-trifluorobutyl)-1H-isoindole-1-carboxamide (PubChem CID 68774032) has the molecular formula C26H23F3N2O2 and a molecular weight of 452.48 g/mol. Its IUPAC name is 2-benzhydryl-3-oxo-N-(4,4,4-trifluorobutyl)-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name2-benzhydryl-3-oxo-N-(4,4,4-trifluorobutyl)-1H-isoindole-1-carboxamide
PubChem CID68774032
Molecular FormulaC26H23F3N2O2
Molecular Weight452.48 g/mol
Exact Mass452.17
IUPAC Name2-benzhydryl-3-oxo-N-(4,4,4-trifluorobutyl)-1H-isoindole-1-carboxamide
SMILESO=C(NCCCC(F)(F)F)C1c2ccccc2C(=O)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H23F3N2O2/c27-26(28,29)16-9-17-30-24(32)23-20-14-7-8-15-21(20)25(33)31(23)22(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-8,10-15,22-23H,9,16-17H2,(H,30,32)
InChIKeyCOTJYJXSEYLLGT-UHFFFAOYSA-N
XLogP5.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-3-oxo-N-(4,4,4-trifluorobutyl)-1H-isoindole-1-carboxamide?
The IUPAC name of 2-benzhydryl-3-oxo-N-(4,4,4-trifluorobutyl)-1H-isoindole-1-carboxamide (CID 68774032) is 2-benzhydryl-3-oxo-N-(4,4,4-trifluorobutyl)-1H-isoindole-1-carboxamide.
What is the SMILES notation for 2-benzhydryl-3-oxo-N-(4,4,4-trifluorobutyl)-1H-isoindole-1-carboxamide?
The canonical SMILES for 2-benzhydryl-3-oxo-N-(4,4,4-trifluorobutyl)-1H-isoindole-1-carboxamide is O=C(NCCCC(F)(F)F)C1c2ccccc2C(=O)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryl-3-oxo-N-(4,4,4-trifluorobutyl)-1H-isoindole-1-carboxamide?
The InChIKey is COTJYJXSEYLLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O2/c27-26(28,29)16-9-17-30-24(32)23-20-14-7-8-15-21(20)25(33)31(23)22(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-8,10-15,22-23H,9,16-17H2,(H,30,32).
What are the key properties of 2-benzhydryl-3-oxo-N-(4,4,4-trifluorobutyl)-1H-isoindole-1-carboxamide?
2-benzhydryl-3-oxo-N-(4,4,4-trifluorobutyl)-1H-isoindole-1-carboxamide has a molecular weight of 452.48 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-3-oxo-N-(4,4,4-trifluorobutyl)-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68774032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).