2-cyclohexyl-3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-1H-isoindole-4-carboxamide

C21H17F5N2O2 — CID 46253608

IUPAC2-cyclohexyl-3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-1H-isoindole-4-carboxamide
SMILESO=C(Nc1c(F)c(F)c(F)c(F)c1F)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C21H17F5N2O2/c22-14-15(23)17(25)19(18(26)16(14)24)27-20(29)12-8-4-5-10-9-28(21(30)13(10)12)11-6-2-1-3-7-11/h4-5,8,11H,1-3,6-7,9H2,(H,27,29)
InChIKeyAQRURWXUTNVREK-UHFFFAOYSA-N
MW424.37 g/mol
LogP4.92
Rot. Bonds3

About 2-cyclohexyl-3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-1H-isoindole-4-carboxamide

2-cyclohexyl-3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-1H-isoindole-4-carboxamide (PubChem CID 46253608) has the molecular formula C21H17F5N2O2 and a molecular weight of 424.37 g/mol. Its IUPAC name is 2-cyclohexyl-3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-1H-isoindole-4-carboxamide.

Molecular Properties

Compound Name2-cyclohexyl-3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-1H-isoindole-4-carboxamide
PubChem CID46253608
Molecular FormulaC21H17F5N2O2
Molecular Weight424.37 g/mol
Exact Mass424.12
IUPAC Name2-cyclohexyl-3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-1H-isoindole-4-carboxamide
SMILESO=C(Nc1c(F)c(F)c(F)c(F)c1F)c1cccc2c1C(=O)N(C1CCCCC1)C2
InChIInChI=1S/C21H17F5N2O2/c22-14-15(23)17(25)19(18(26)16(14)24)27-20(29)12-8-4-5-10-9-28(21(30)13(10)12)11-6-2-1-3-7-11/h4-5,8,11H,1-3,6-7,9H2,(H,27,29)
InChIKeyAQRURWXUTNVREK-UHFFFAOYSA-N
XLogP4.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.37
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-1H-isoindole-4-carboxamide?
The IUPAC name of 2-cyclohexyl-3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-1H-isoindole-4-carboxamide (CID 46253608) is 2-cyclohexyl-3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-1H-isoindole-4-carboxamide.
What is the SMILES notation for 2-cyclohexyl-3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-1H-isoindole-4-carboxamide?
The canonical SMILES for 2-cyclohexyl-3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-1H-isoindole-4-carboxamide is O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1cccc2c1C(=O)N(C1CCCCC1)C2.
What is the InChIKey of 2-cyclohexyl-3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-1H-isoindole-4-carboxamide?
The InChIKey is AQRURWXUTNVREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F5N2O2/c22-14-15(23)17(25)19(18(26)16(14)24)27-20(29)12-8-4-5-10-9-28(21(30)13(10)12)11-6-2-1-3-7-11/h4-5,8,11H,1-3,6-7,9H2,(H,27,29).
What are the key properties of 2-cyclohexyl-3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-1H-isoindole-4-carboxamide?
2-cyclohexyl-3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-1H-isoindole-4-carboxamide has a molecular weight of 424.37 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-oxo-N-(2,3,4,5,6-pentafluorophenyl)-1H-isoindole-4-carboxamide is sourced from PubChem (CID 46253608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).