4-[1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one

C21H29FN4O3 — CID 45204392

IUPAC4-[1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
SMILESCN(C)CCN1CC(C(=O)N2CCN(Cc3ccc(F)cc3)C(=O)C2)CCC1=O
InChIInChI=1S/C21H29FN4O3/c1-23(2)9-10-25-14-17(5-8-19(25)27)21(29)26-12-11-24(20(28)15-26)13-16-3-6-18(22)7-4-16/h3-4,6-7,17H,5,8-15H2,1-2H3
InChIKeyRDJXJCYNGOUXTQ-UHFFFAOYSA-N
MW404.49 g/mol
LogP0.80
Rot. Bonds6

About 4-[1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one

4-[1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one (PubChem CID 45204392) has the molecular formula C21H29FN4O3 and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-[1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
PubChem CID45204392
Molecular FormulaC21H29FN4O3
Molecular Weight404.49 g/mol
Exact Mass404.22
IUPAC Name4-[1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one
SMILESCN(C)CCN1CC(C(=O)N2CCN(Cc3ccc(F)cc3)C(=O)C2)CCC1=O
InChIInChI=1S/C21H29FN4O3/c1-23(2)9-10-25-14-17(5-8-19(25)27)21(29)26-12-11-24(20(28)15-26)13-16-3-6-18(22)7-4-16/h3-4,6-7,17H,5,8-15H2,1-2H3
InChIKeyRDJXJCYNGOUXTQ-UHFFFAOYSA-N
XLogP0.80
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-fluorophenyl)methyl]-4-[3-[(2S)-1-methylpiperidin-2-yl]propanoyl]piperazin-2-one
CID 97197113
4-[1-(3-fluorophenyl)-6-oxopiperidine-3-carbonyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 167826168
1-[2-(4-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxylic acid
CID 62302897
4-[1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1-cyclohexylpiperazin-2-one
CID 45173232
4-[(3S)-1-[2-(4-chlorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]-1-cyclohexylpiperazin-2-one
CID 42189233
4-[1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]-1-propylpiperazin-2-one
CID 131918848
1-[(4-fluorophenyl)methyl]-4-[(3S)-6-methoxy-3,4-dihydro-2H-chromene-3-carbonyl]piperazin-2-one
CID 28685195
1-benzyl-5-[4-[5-[(dimethylamino)methyl]-2-pyridinyl]piperazine-1-carbonyl]piperidin-2-one
CID 166228383
ethyl 4-[(3S)-1-[(4-chlorophenyl)methyl]-6-oxopiperidine-3-carbonyl]piperazine-1-carboxylate
CID 42394382
6-[4-[2-(dimethylamino)ethyl]piperazine-1-carbonyl]-2-[(4-fluorophenyl)methyl]-4,5-dihydropyridazin-3-one
CID 51117581
4-[(3R)-1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl]piperazin-2-one
CID 26331597
1-[(4-chlorophenyl)methyl]-4-[(3S)-1,1-dioxothiolane-3-carbonyl]piperazin-2-one
CID 100618880

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one (CID 45204392) is 4-[1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one is CN(C)CCN1CC(C(=O)N2CCN(Cc3ccc(F)cc3)C(=O)C2)CCC1=O.
What is the InChIKey of 4-[1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one?
The InChIKey is RDJXJCYNGOUXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O3/c1-23(2)9-10-25-14-17(5-8-19(25)27)21(29)26-12-11-24(20(28)15-26)13-16-3-6-18(22)7-4-16/h3-4,6-7,17H,5,8-15H2,1-2H3.
What are the key properties of 4-[1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one?
4-[1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one has a molecular weight of 404.49 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carbonyl]-1-[(4-fluorophenyl)methyl]piperazin-2-one is sourced from PubChem (CID 45204392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).