2-(4-benzoylpiperazin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;1-[4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C96H134F4N14O12S — CID 157398727

IUPAC2-(4-benzoylpiperazin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;1-[4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)C(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)c(F)c2)CC1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1F.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(S(C)(=O)=O)CC2)cc1F.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(c3ncccn3)CC2)cc1F
InChIInChI=1S/C27H34FN3O3.C24H32FN5O2.C24H36FN3O3.C21H32FN3O4S/c1-21-7-5-12-30(21)13-6-18-34-26-11-10-23(19-24(26)28)25(32)20-29-14-16-31(17-15-29)27(33)22-8-3-2-4-9-22;1-19-5-2-10-29(19)11-4-16-32-23-7-6-20(17-21(23)25)22(31)18-28-12-14-30(15-13-28)24-26-8-3-9-27-24;1-18(2)24(30)28-13-11-26(12-14-28)17-22(29)20-7-8-23(21(25)16-20)31-15-5-10-27-9-4-6-19(27)3;1-17-5-3-8-24(17)9-4-14-29-21-7-6-18(15-19(21)22)20(26)16-23-10-12-25(13-11-23)30(2,27)28/h2-4,8-11,19,21H,5-7,12-18,20H2,1H3;3,6-9,17,19H,2,4-5,10-16,18H2,1H3;7-8,16,18-19H,4-6,9-15,17H2,1-3H3;6-7,15,17H,3-5,8-14,16H2,1-2H3/t21-;2*19-;17-/m1111/s1
InChIKeyBMWVDPZFZAYACN-VSXGXVPGSA-N
MW1784.27 g/mol
LogP11.49
Rot. Bonds36

About 2-(4-benzoylpiperazin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;1-[4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

2-(4-benzoylpiperazin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;1-[4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 157398727) has the molecular formula C96H134F4N14O12S and a molecular weight of 1784.27 g/mol. Its IUPAC name is 2-(4-benzoylpiperazin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;1-[4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-benzoylpiperazin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;1-[4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID157398727
Molecular FormulaC96H134F4N14O12S
Molecular Weight1784.27 g/mol
Exact Mass1783.00
IUPAC Name2-(4-benzoylpiperazin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;1-[4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)C(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)c(F)c2)CC1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1F.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(S(C)(=O)=O)CC2)cc1F.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(c3ncccn3)CC2)cc1F
InChIInChI=1S/C27H34FN3O3.C24H32FN5O2.C24H36FN3O3.C21H32FN3O4S/c1-21-7-5-12-30(21)13-6-18-34-26-11-10-23(19-24(26)28)25(32)20-29-14-16-31(17-15-29)27(33)22-8-3-2-4-9-22;1-19-5-2-10-29(19)11-4-16-32-23-7-6-20(17-21(23)25)22(31)18-28-12-14-30(15-13-28)24-26-8-3-9-27-24;1-18(2)24(30)28-13-11-26(12-14-28)17-22(29)20-7-8-23(21(25)16-20)31-15-5-10-27-9-4-6-19(27)3;1-17-5-3-8-24(17)9-4-14-29-21-7-6-18(15-19(21)22)20(26)16-23-10-12-25(13-11-23)30(2,27)28/h2-4,8-11,19,21H,5-7,12-18,20H2,1H3;3,6-9,17,19H,2,4-5,10-16,18H2,1H3;7-8,16,18-19H,4-6,9-15,17H2,1-3H3;6-7,15,17H,3-5,8-14,16H2,1-2H3/t21-;2*19-;17-/m1111/s1
InChIKeyBMWVDPZFZAYACN-VSXGXVPGSA-N
XLogP11.49
TPSA238.14 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds36
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001784.27
LogP ≤ 511.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(4-benzoylpiperazin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;1-[4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylpiperazin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;1-[4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-benzoylpiperazin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;1-[4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 157398727) is 2-(4-benzoylpiperazin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;1-[4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-benzoylpiperazin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;1-[4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-benzoylpiperazin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;1-[4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CC(C)C(=O)N1CCN(CC(=O)c2ccc(OCCCN3CCC[C@H]3C)c(F)c2)CC1.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1F.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(S(C)(=O)=O)CC2)cc1F.C[C@@H]1CCCN1CCCOc1ccc(C(=O)CN2CCN(c3ncccn3)CC2)cc1F.
What is the InChIKey of 2-(4-benzoylpiperazin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;1-[4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is BMWVDPZFZAYACN-VSXGXVPGSA-N. The full InChI is InChI=1S/C27H34FN3O3.C24H32FN5O2.C24H36FN3O3.C21H32FN3O4S/c1-21-7-5-12-30(21)13-6-18-34-26-11-10-23(19-24(26)28)25(32)20-29-14-16-31(17-15-29)27(33)22-8-3-2-4-9-22;1-19-5-2-10-29(19)11-4-16-32-23-7-6-20(17-21(23)25)22(31)18-28-12-14-30(15-13-28)24-26-8-3-9-27-24;1-18(2)24(30)28-13-11-26(12-14-28)17-22(29)20-7-8-23(21(25)16-20)31-15-5-10-27-9-4-6-19(27)3;1-17-5-3-8-24(17)9-4-14-29-21-7-6-18(15-19(21)22)20(26)16-23-10-12-25(13-11-23)30(2,27)28/h2-4,8-11,19,21H,5-7,12-18,20H2,1H3;3,6-9,17,19H,2,4-5,10-16,18H2,1H3;7-8,16,18-19H,4-6,9-15,17H2,1-3H3;6-7,15,17H,3-5,8-14,16H2,1-2H3/t21-;2*19-;17-/m1111/s1.
What are the key properties of 2-(4-benzoylpiperazin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;1-[4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
2-(4-benzoylpiperazin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;1-[4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 1784.27 g/mol, XLogP of 11.49, 36 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylpiperazin-1-yl)-1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]ethanone;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-methylsulfonylpiperazin-1-yl)ethanone;1-[4-[2-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one;1-[3-fluoro-4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 157398727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).