2-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;ethane

C25H28ClF2N3O4 — CID 156750038

IUPAC2-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;ethane
SMILESCC.CNC(=O)C(CCC=O)N1Cc2cc(CNC(=O)C(F)(F)c3ccc(Cl)cc3)ccc2C1=O
InChIInChI=1S/C23H22ClF2N3O4.C2H6/c1-27-20(31)19(3-2-10-30)29-13-15-11-14(4-9-18(15)21(29)32)12-28-22(33)23(25,26)16-5-7-17(24)8-6-16;1-2/h4-11,19H,2-3,12-13H2,1H3,(H,27,31)(H,28,33);1-2H3
InChIKeyFTRFCQGGWPMJHD-UHFFFAOYSA-N
MW507.97 g/mol
LogP3.82
Rot. Bonds9

About 2-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;ethane

2-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;ethane (PubChem CID 156750038) has the molecular formula C25H28ClF2N3O4 and a molecular weight of 507.97 g/mol. Its IUPAC name is 2-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;ethane.

Molecular Properties

Compound Name2-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;ethane
PubChem CID156750038
Molecular FormulaC25H28ClF2N3O4
Molecular Weight507.97 g/mol
Exact Mass507.17
IUPAC Name2-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;ethane
SMILESCC.CNC(=O)C(CCC=O)N1Cc2cc(CNC(=O)C(F)(F)c3ccc(Cl)cc3)ccc2C1=O
InChIInChI=1S/C23H22ClF2N3O4.C2H6/c1-27-20(31)19(3-2-10-30)29-13-15-11-14(4-9-18(15)21(29)32)12-28-22(33)23(25,26)16-5-7-17(24)8-6-16;1-2/h4-11,19H,2-3,12-13H2,1H3,(H,27,31)(H,28,33);1-2H3
InChIKeyFTRFCQGGWPMJHD-UHFFFAOYSA-N
XLogP3.82
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.97
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CCR2 antagonist 4
CID 44453327
N-butyl-2-[2-(4-chlorophenyl)propyl]-3-oxo-1H-isoindole-1-carboxamide
CID 68772321
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CID 70697571

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;ethane?
The IUPAC name of 2-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;ethane (CID 156750038) is 2-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;ethane.
What is the SMILES notation for 2-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;ethane?
The canonical SMILES for 2-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;ethane is CC.CNC(=O)C(CCC=O)N1Cc2cc(CNC(=O)C(F)(F)c3ccc(Cl)cc3)ccc2C1=O.
What is the InChIKey of 2-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;ethane?
The InChIKey is FTRFCQGGWPMJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N3O4.C2H6/c1-27-20(31)19(3-2-10-30)29-13-15-11-14(4-9-18(15)21(29)32)12-28-22(33)23(25,26)16-5-7-17(24)8-6-16;1-2/h4-11,19H,2-3,12-13H2,1H3,(H,27,31)(H,28,33);1-2H3.
What are the key properties of 2-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;ethane?
2-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;ethane has a molecular weight of 507.97 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;ethane is sourced from PubChem (CID 156750038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).