2-[7-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C28H34F2N4O3 — CID 166701150

IUPAC2-[7-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2c(CCCCN3CCN(c4ccc(F)cc4F)CC3)cccc2C1=O
InChIInChI=1S/C28H34F2N4O3/c1-31-27(36)26(9-5-17-35)34-19-23-20(7-4-8-22(23)28(34)37)6-2-3-12-32-13-15-33(16-14-32)25-11-10-21(29)18-24(25)30/h4,7-8,10-11,17-18,26H,2-3,5-6,9,12-16,19H2,1H3,(H,31,36)
InChIKeyNQVJIEILMWKTCS-UHFFFAOYSA-N
MW512.60 g/mol
LogP3.16
Rot. Bonds11

About 2-[7-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[7-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 166701150) has the molecular formula C28H34F2N4O3 and a molecular weight of 512.60 g/mol. Its IUPAC name is 2-[7-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[7-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID166701150
Molecular FormulaC28H34F2N4O3
Molecular Weight512.60 g/mol
Exact Mass512.26
IUPAC Name2-[7-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2c(CCCCN3CCN(c4ccc(F)cc4F)CC3)cccc2C1=O
InChIInChI=1S/C28H34F2N4O3/c1-31-27(36)26(9-5-17-35)34-19-23-20(7-4-8-22(23)28(34)37)6-2-3-12-32-13-15-33(16-14-32)25-11-10-21(29)18-24(25)30/h4,7-8,10-11,17-18,26H,2-3,5-6,9,12-16,19H2,1H3,(H,31,36)
InChIKeyNQVJIEILMWKTCS-UHFFFAOYSA-N
XLogP3.16
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[7-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 166701150) is 2-[7-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[7-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[7-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1Cc2c(CCCCN3CCN(c4ccc(F)cc4F)CC3)cccc2C1=O.
What is the InChIKey of 2-[7-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is NQVJIEILMWKTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N4O3/c1-31-27(36)26(9-5-17-35)34-19-23-20(7-4-8-22(23)28(34)37)6-2-3-12-32-13-15-33(16-14-32)25-11-10-21(29)18-24(25)30/h4,7-8,10-11,17-18,26H,2-3,5-6,9,12-16,19H2,1H3,(H,31,36).
What are the key properties of 2-[7-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[7-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 512.60 g/mol, XLogP of 3.16, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 166701150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).