2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

C22H28FN5O — CID 50945375

IUPAC2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1nc(N2CCCCC2)cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C22H28FN5O/c1-17-24-20(26-9-3-2-4-10-26)16-21(25-17)27-11-13-28(14-12-27)22(29)15-18-5-7-19(23)8-6-18/h5-8,16H,2-4,9-15H2,1H3
InChIKeyMUBJWJWRBHJDMX-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.81
Rot. Bonds4

About 2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone

2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (PubChem CID 50945375) has the molecular formula C22H28FN5O and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
PubChem CID50945375
Molecular FormulaC22H28FN5O
Molecular Weight397.50 g/mol
Exact Mass397.23
IUPAC Name2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
SMILESCc1nc(N2CCCCC2)cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1
InChIInChI=1S/C22H28FN5O/c1-17-24-20(26-9-3-2-4-10-26)16-21(25-17)27-11-13-28(14-12-27)22(29)15-18-5-7-19(23)8-6-18/h5-8,16H,2-4,9-15H2,1H3
InChIKeyMUBJWJWRBHJDMX-UHFFFAOYSA-N
XLogP2.81
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 50944561
2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56921521
1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 70703069
1-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 122340554
(2,4-difluorophenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56700346
2-(4-fluorophenyl)-1-[4-(6-fluoro-2-pyridinyl)piperazin-1-yl]ethanone
CID 55987649
1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 154829879
6-(azepan-1-yl)-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369880
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
2-(4-fluorophenyl)-1-[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 121090324
1-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 121035141
1-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 56699956

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone (CID 50945375) is 2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)Cc3ccc(F)cc3)CC2)n1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
The InChIKey is MUBJWJWRBHJDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O/c1-17-24-20(26-9-3-2-4-10-26)16-21(25-17)27-11-13-28(14-12-27)22(29)15-18-5-7-19(23)8-6-18/h5-8,16H,2-4,9-15H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone has a molecular weight of 397.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 50945375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).