N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide

C25H29FN4O5S — CID 21071196

IUPACN-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
SMILESCN1CCN(C(=O)C(=O)NC2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)CC1
InChIInChI=1S/C25H29FN4O5S/c1-28-12-14-29(15-13-28)25(33)23(31)27-20-7-5-11-30(24(20)32)21-10-9-17(16-19(21)26)18-6-3-4-8-22(18)36(2,34)35/h3-4,6,8-10,16,20H,5,7,11-15H2,1-2H3,(H,27,31)
InChIKeyPVYPNGZIXTVNTQ-UHFFFAOYSA-N
MW516.60 g/mol
LogP1.28
Rot. Bonds4

About N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide

N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide (PubChem CID 21071196) has the molecular formula C25H29FN4O5S and a molecular weight of 516.60 g/mol. Its IUPAC name is N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
PubChem CID21071196
Molecular FormulaC25H29FN4O5S
Molecular Weight516.60 g/mol
Exact Mass516.18
IUPAC NameN-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide
SMILESCN1CCN(C(=O)C(=O)NC2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)CC1
InChIInChI=1S/C25H29FN4O5S/c1-28-12-14-29(15-13-28)25(33)23(31)27-20-7-5-11-30(24(20)32)21-10-9-17(16-19(21)26)18-6-3-4-8-22(18)36(2,34)35/h3-4,6,8-10,16,20H,5,7,11-15H2,1-2H3,(H,27,31)
InChIKeyPVYPNGZIXTVNTQ-UHFFFAOYSA-N
XLogP1.28
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide?
The IUPAC name of N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide (CID 21071196) is N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide.
What is the SMILES notation for N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide?
The canonical SMILES for N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide is CN1CCN(C(=O)C(=O)NC2CCCN(c3ccc(-c4ccccc4S(C)(=O)=O)cc3F)C2=O)CC1.
What is the InChIKey of N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide?
The InChIKey is PVYPNGZIXTVNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O5S/c1-28-12-14-29(15-13-28)25(33)23(31)27-20-7-5-11-30(24(20)32)21-10-9-17(16-19(21)26)18-6-3-4-8-22(18)36(2,34)35/h3-4,6,8-10,16,20H,5,7,11-15H2,1-2H3,(H,27,31).
What are the key properties of N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide?
N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide has a molecular weight of 516.60 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]-2-(4-methylpiperazin-1-yl)-2-oxoacetamide is sourced from PubChem (CID 21071196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).