3,3-bis[2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-2-one

C37H43F2N9O — CID 67358912

IUPAC3,3-bis[2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-2-one
SMILESO=C1NCCCC1(CC(c1ccc(F)cc1)N1CCN(c2ncccn2)CC1)CC(c1ccc(F)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C37H43F2N9O/c38-30-8-4-28(5-9-30)32(45-18-22-47(23-19-45)35-41-14-2-15-42-35)26-37(12-1-13-40-34(37)49)27-33(29-6-10-31(39)11-7-29)46-20-24-48(25-21-46)36-43-16-3-17-44-36/h2-11,14-17,32-33H,1,12-13,18-27H2,(H,40,49)
InChIKeyURSFNLDJEXSRKG-UHFFFAOYSA-N
MW667.81 g/mol
LogP4.65
Rot. Bonds10

About 3,3-bis[2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-2-one

3,3-bis[2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-2-one (PubChem CID 67358912) has the molecular formula C37H43F2N9O and a molecular weight of 667.81 g/mol. Its IUPAC name is 3,3-bis[2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-2-one.

Molecular Properties

Compound Name3,3-bis[2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-2-one
PubChem CID67358912
Molecular FormulaC37H43F2N9O
Molecular Weight667.81 g/mol
Exact Mass667.36
IUPAC Name3,3-bis[2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-2-one
SMILESO=C1NCCCC1(CC(c1ccc(F)cc1)N1CCN(c2ncccn2)CC1)CC(c1ccc(F)cc1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C37H43F2N9O/c38-30-8-4-28(5-9-30)32(45-18-22-47(23-19-45)35-41-14-2-15-42-35)26-37(12-1-13-40-34(37)49)27-33(29-6-10-31(39)11-7-29)46-20-24-48(25-21-46)36-43-16-3-17-44-36/h2-11,14-17,32-33H,1,12-13,18-27H2,(H,40,49)
InChIKeyURSFNLDJEXSRKG-UHFFFAOYSA-N
XLogP4.65
TPSA93.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.81
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3,3-bis[2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-2-one?
The IUPAC name of 3,3-bis[2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-2-one (CID 67358912) is 3,3-bis[2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-2-one.
What is the SMILES notation for 3,3-bis[2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-2-one?
The canonical SMILES for 3,3-bis[2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-2-one is O=C1NCCCC1(CC(c1ccc(F)cc1)N1CCN(c2ncccn2)CC1)CC(c1ccc(F)cc1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 3,3-bis[2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-2-one?
The InChIKey is URSFNLDJEXSRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F2N9O/c38-30-8-4-28(5-9-30)32(45-18-22-47(23-19-45)35-41-14-2-15-42-35)26-37(12-1-13-40-34(37)49)27-33(29-6-10-31(39)11-7-29)46-20-24-48(25-21-46)36-43-16-3-17-44-36/h2-11,14-17,32-33H,1,12-13,18-27H2,(H,40,49).
What are the key properties of 3,3-bis[2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-2-one?
3,3-bis[2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-2-one has a molecular weight of 667.81 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[2-(4-fluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperidin-2-one is sourced from PubChem (CID 67358912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).