1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone

C22H28FN5O2 — CID 53189256

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone
SMILESCOc1nccc(N2CCC(CC(=O)N3CCN(c4ccccc4F)CC3)CC2)n1
InChIInChI=1S/C22H28FN5O2/c1-30-22-24-9-6-20(25-22)27-10-7-17(8-11-27)16-21(29)28-14-12-26(13-15-28)19-5-3-2-4-18(19)23/h2-6,9,17H,7-8,10-16H2,1H3
InChIKeyBFMNSSCVVOPGGC-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.58
Rot. Bonds5

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone

1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone (PubChem CID 53189256) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone
PubChem CID53189256
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone
SMILESCOc1nccc(N2CCC(CC(=O)N3CCN(c4ccccc4F)CC3)CC2)n1
InChIInChI=1S/C22H28FN5O2/c1-30-22-24-9-6-20(25-22)27-10-7-17(8-11-27)16-21(29)28-14-12-26(13-15-28)19-5-3-2-4-18(19)23/h2-6,9,17H,7-8,10-16H2,1H3
InChIKeyBFMNSSCVVOPGGC-UHFFFAOYSA-N
XLogP2.58
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone (CID 53189256) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone is COc1nccc(N2CCC(CC(=O)N3CCN(c4ccccc4F)CC3)CC2)n1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone?
The InChIKey is BFMNSSCVVOPGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-30-22-24-9-6-20(25-22)27-10-7-17(8-11-27)16-21(29)28-14-12-26(13-15-28)19-5-3-2-4-18(19)23/h2-6,9,17H,7-8,10-16H2,1H3.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone?
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone has a molecular weight of 413.50 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone is sourced from PubChem (CID 53189256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).