N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide

C26H24F2N2O2 — CID 68775014

IUPACN-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccc(F)c(F)c1
InChIInChI=1S/C26H24F2N2O2/c1-26(2,3)29-24(31)23-19-10-6-7-11-20(19)25(32)30(23)15-17-8-4-5-9-18(17)16-12-13-21(27)22(28)14-16/h4-14,23H,15H2,1-3H3,(H,29,31)
InChIKeyOXHJAOYNMMSIPG-UHFFFAOYSA-N
MW434.49 g/mol
LogP5.24
Rot. Bonds4

About N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide

N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide (PubChem CID 68775014) has the molecular formula C26H24F2N2O2 and a molecular weight of 434.49 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide
PubChem CID68775014
Molecular FormulaC26H24F2N2O2
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC NameN-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide
SMILESCC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccc(F)c(F)c1
InChIInChI=1S/C26H24F2N2O2/c1-26(2,3)29-24(31)23-19-10-6-7-11-20(19)25(32)30(23)15-17-8-4-5-9-18(17)16-12-13-21(27)22(28)14-16/h4-14,23H,15H2,1-3H3,(H,29,31)
InChIKeyOXHJAOYNMMSIPG-UHFFFAOYSA-N
XLogP5.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide with MolForge

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Related Compounds

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CID 11859051
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Teijin-lead_cmp_5
CID 44353447

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide?
The IUPAC name of N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide (CID 68775014) is N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide.
What is the SMILES notation for N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide?
The canonical SMILES for N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide is CC(C)(C)NC(=O)C1c2ccccc2C(=O)N1Cc1ccccc1-c1ccc(F)c(F)c1.
What is the InChIKey of N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide?
The InChIKey is OXHJAOYNMMSIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O2/c1-26(2,3)29-24(31)23-19-10-6-7-11-20(19)25(32)30(23)15-17-8-4-5-9-18(17)16-12-13-21(27)22(28)14-16/h4-14,23H,15H2,1-3H3,(H,29,31).
What are the key properties of N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide?
N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide has a molecular weight of 434.49 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[2-(3,4-difluorophenyl)phenyl]methyl]-3-oxo-1H-isoindole-1-carboxamide is sourced from PubChem (CID 68775014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).