N-tert-butyl-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide

C27H27FN2O3 — CID 24967750

IUPACN-tert-butyl-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide
SMILESCc1c(O)ccc2c1C(=O)N(Cc1ccccc1-c1ccc(F)cc1)C2C(=O)NC(C)(C)C
InChIInChI=1S/C27H27FN2O3/c1-16-22(31)14-13-21-23(16)26(33)30(24(21)25(32)29-27(2,3)4)15-18-7-5-6-8-20(18)17-9-11-19(28)12-10-17/h5-14,24,31H,15H2,1-4H3,(H,29,32)
InChIKeyOSLAZWKLFGODIK-UHFFFAOYSA-N
MW446.52 g/mol
LogP5.12
Rot. Bonds4

About N-tert-butyl-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide

N-tert-butyl-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 24967750) has the molecular formula C27H27FN2O3 and a molecular weight of 446.52 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide
PubChem CID24967750
Molecular FormulaC27H27FN2O3
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC NameN-tert-butyl-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide
SMILESCc1c(O)ccc2c1C(=O)N(Cc1ccccc1-c1ccc(F)cc1)C2C(=O)NC(C)(C)C
InChIInChI=1S/C27H27FN2O3/c1-16-22(31)14-13-21-23(16)26(33)30(24(21)25(32)29-27(2,3)4)15-18-7-5-6-8-20(18)17-9-11-19(28)12-10-17/h5-14,24,31H,15H2,1-4H3,(H,29,32)
InChIKeyOSLAZWKLFGODIK-UHFFFAOYSA-N
XLogP5.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-tert-butyl-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide (CID 24967750) is N-tert-butyl-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-tert-butyl-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide is Cc1c(O)ccc2c1C(=O)N(Cc1ccccc1-c1ccc(F)cc1)C2C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is OSLAZWKLFGODIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O3/c1-16-22(31)14-13-21-23(16)26(33)30(24(21)25(32)29-27(2,3)4)15-18-7-5-6-8-20(18)17-9-11-19(28)12-10-17/h5-14,24,31H,15H2,1-4H3,(H,29,32).
What are the key properties of N-tert-butyl-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide?
N-tert-butyl-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 446.52 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(4-fluorophenyl)phenyl]methyl]-5-hydroxy-4-methyl-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 24967750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).