N-(2,3-dimethylphenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide

C25H29FN4O3 — CID 53029113

IUPACN-(2,3-dimethylphenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCC(N3CCN(Cc4ccc(F)cc4)C(=O)C3=O)CC2)c1C
InChIInChI=1S/C25H29FN4O3/c1-17-4-3-5-22(18(17)2)27-25(33)28-12-10-21(11-13-28)30-15-14-29(23(31)24(30)32)16-19-6-8-20(26)9-7-19/h3-9,21H,10-16H2,1-2H3,(H,27,33)
InChIKeyAZDNXFBKQHXYAW-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.31
Rot. Bonds4

About N-(2,3-dimethylphenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide

N-(2,3-dimethylphenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide (PubChem CID 53029113) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
PubChem CID53029113
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC NameN-(2,3-dimethylphenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCC(N3CCN(Cc4ccc(F)cc4)C(=O)C3=O)CC2)c1C
InChIInChI=1S/C25H29FN4O3/c1-17-4-3-5-22(18(17)2)27-25(33)28-12-10-21(11-13-28)30-15-14-29(23(31)24(30)32)16-19-6-8-20(26)9-7-19/h3-9,21H,10-16H2,1-2H3,(H,27,33)
InChIKeyAZDNXFBKQHXYAW-UHFFFAOYSA-N
XLogP3.31
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 53029131
N-(2,4-difluorophenyl)-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 53094546
N-(2,3-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063688
N-(2,3-dimethylphenyl)-4-[3-[(3-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]piperidine-1-carboxamide
CID 53098642
N-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 93060584
N-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 17297980
4-(4-benzyl-2,3-dioxopiperazin-1-yl)-N-(5-chloro-2-methylphenyl)piperidine-1-carboxamide
CID 53030710
tert-butyl 4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxylate
CID 46344020
1-[(4-fluorophenyl)methyl]-4-[1-(2-methylphenyl)sulfonylpiperidin-4-yl]piperazine-2,3-dione
CID 53023714
4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 53009375
N-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 46364615
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 53063709

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide (CID 53029113) is N-(2,3-dimethylphenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide is Cc1cccc(NC(=O)N2CCC(N3CCN(Cc4ccc(F)cc4)C(=O)C3=O)CC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide?
The InChIKey is AZDNXFBKQHXYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-17-4-3-5-22(18(17)2)27-25(33)28-12-10-21(11-13-28)30-15-14-29(23(31)24(30)32)16-19-6-8-20(26)9-7-19/h3-9,21H,10-16H2,1-2H3,(H,27,33).
What are the key properties of N-(2,3-dimethylphenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide?
N-(2,3-dimethylphenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide has a molecular weight of 452.53 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 53029113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).