[1-[(3-fluorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] 2,2-dimethylpropanoate

C22H28FN3O3 — CID 174666100

IUPAC[1-[(3-fluorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1c(CN2CCNCC2)ccn(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C22H28FN3O3/c1-22(2,3)21(28)29-19-17(15-25-11-8-24-9-12-25)7-10-26(20(19)27)14-16-5-4-6-18(23)13-16/h4-7,10,13,24H,8-9,11-12,14-15H2,1-3H3
InChIKeyAVGMYZPVUOWFFT-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.39
Rot. Bonds5

About [1-[(3-fluorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] 2,2-dimethylpropanoate

[1-[(3-fluorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] 2,2-dimethylpropanoate (PubChem CID 174666100) has the molecular formula C22H28FN3O3 and a molecular weight of 401.48 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] 2,2-dimethylpropanoate
PubChem CID174666100
Molecular FormulaC22H28FN3O3
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name[1-[(3-fluorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1c(CN2CCNCC2)ccn(Cc2cccc(F)c2)c1=O
InChIInChI=1S/C22H28FN3O3/c1-22(2,3)21(28)29-19-17(15-25-11-8-24-9-12-25)7-10-26(20(19)27)14-16-5-4-6-18(23)13-16/h4-7,10,13,24H,8-9,11-12,14-15H2,1-3H3
InChIKeyAVGMYZPVUOWFFT-UHFFFAOYSA-N
XLogP2.39
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(3-fluorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[1-[(2-chlorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] acetate
CID 174703954
1-[(3-fluorophenyl)methyl]piperazine;dihydrochloride
CID 53422102
3-bromo-1-[(3-fluorophenyl)methyl]-4-piperazin-1-ylpyridin-2-one
CID 174481544
1-[(2,3-dimethoxyphenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine;oxalic acid
CID 91969612
3-amino-1-[(3-fluorophenyl)methyl]pyridin-2-one
CID 62101796
1-[(2-fluorophenyl)methyl]-3-hydroxy-4-(piperazin-1-ylmethyl)pyridin-2-one;methyl formate
CID 174654553
1-[(3-fluorophenyl)methyl]-4-methoxy-2-oxopyridine-3-carbonitrile
CID 22050432
1-[3-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]pyridin-2-one
CID 70756905
1-[(3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 82509697
1-(3,5-difluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 105412044
3-bromo-1-[(3-fluorophenyl)methyl]-4-(4-methylpiperazin-1-yl)pyridin-2-one;2,2,2-trifluoroacetic acid
CID 22051025
2-(1,4-diazepan-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 62838248

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] 2,2-dimethylpropanoate?
The IUPAC name of [1-[(3-fluorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] 2,2-dimethylpropanoate (CID 174666100) is [1-[(3-fluorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] 2,2-dimethylpropanoate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1c(CN2CCNCC2)ccn(Cc2cccc(F)c2)c1=O.
What is the InChIKey of [1-[(3-fluorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] 2,2-dimethylpropanoate?
The InChIKey is AVGMYZPVUOWFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O3/c1-22(2,3)21(28)29-19-17(15-25-11-8-24-9-12-25)7-10-26(20(19)27)14-16-5-4-6-18(23)13-16/h4-7,10,13,24H,8-9,11-12,14-15H2,1-3H3.
What are the key properties of [1-[(3-fluorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] 2,2-dimethylpropanoate?
[1-[(3-fluorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] 2,2-dimethylpropanoate has a molecular weight of 401.48 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl]-2-oxo-4-(piperazin-1-ylmethyl)-3-pyridinyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174666100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).