2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]ethanone;methyl 3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate;3-[[1-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;2-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid

C141H128F3N9O18 — CID 158849211

IUPAC2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]ethanone;methyl 3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate;3-[[1-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;2-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESCOC(=O)c1cccc(COC2CCN(c3ccc(CC(=O)c4oc5ccc(-c6cccc(F)c6)cc5c4C)cn3)CC2)c1.Cc1c(C(=O)Cc2ccc(N3CCC(COc4ccccc4C(=O)O)CC3)nc2)oc2ccc(-c3ccccc3)cc12.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)oc2ccc(-c3cccc(F)c3)cc12.Cc1ccc(-c2ccc3oc(C(=O)Cc4ccc(N5CCC(OCc6cccc(C(=O)O)c6)CC5)nc4)c(C)c3c2)cc1
InChIInChI=1S/C36H33FN2O5.C36H34N2O5.C35H32N2O5.C34H29F2N3O3/c1-23-31-20-27(26-6-4-8-29(37)19-26)10-11-33(31)44-35(23)32(40)18-24-9-12-34(38-21-24)39-15-13-30(14-16-39)43-22-25-5-3-7-28(17-25)36(41)42-2;1-23-6-9-27(10-7-23)28-11-12-33-31(20-28)24(2)35(43-33)32(39)19-25-8-13-34(37-21-25)38-16-14-30(15-17-38)42-22-26-4-3-5-29(18-26)36(40)41;1-23-29-20-27(26-7-3-2-4-8-26)12-13-32(29)42-34(23)30(38)19-25-11-14-33(36-21-25)37-17-15-24(16-18-37)22-41-31-10-6-5-9-28(31)35(39)40;1-22-28-19-25(24-6-4-7-27(35)18-24)10-11-31(28)42-34(22)30(40)17-23-9-12-32(37-21-23)38-13-15-39(16-14-38)33(41)20-26-5-2-3-8-29(26)36/h3-12,17,19-21,30H,13-16,18,22H2,1-2H3;3-13,18,20-21,30H,14-17,19,22H2,1-2H3,(H,40,41);2-14,20-21,24H,15-19,22H2,1H3,(H,39,40);2-12,18-19,21H,13-17,20H2,1H3
InChIKeyIZFQAUVQJCSXQU-UHFFFAOYSA-N
MW2293.61 g/mol
LogP28.38
Rot. Bonds34

About 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]ethanone;methyl 3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate;3-[[1-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;2-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid

2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]ethanone;methyl 3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate;3-[[1-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;2-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (PubChem CID 158849211) has the molecular formula C141H128F3N9O18 and a molecular weight of 2293.61 g/mol. Its IUPAC name is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]ethanone;methyl 3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate;3-[[1-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;2-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]ethanone;methyl 3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate;3-[[1-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;2-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
PubChem CID158849211
Molecular FormulaC141H128F3N9O18
Molecular Weight2293.61 g/mol
Exact Mass2291.93
IUPAC Name2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]ethanone;methyl 3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate;3-[[1-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;2-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
SMILESCOC(=O)c1cccc(COC2CCN(c3ccc(CC(=O)c4oc5ccc(-c6cccc(F)c6)cc5c4C)cn3)CC2)c1.Cc1c(C(=O)Cc2ccc(N3CCC(COc4ccccc4C(=O)O)CC3)nc2)oc2ccc(-c3ccccc3)cc12.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)oc2ccc(-c3cccc(F)c3)cc12.Cc1ccc(-c2ccc3oc(C(=O)Cc4ccc(N5CCC(OCc6cccc(C(=O)O)c6)CC5)nc4)c(C)c3c2)cc1
InChIInChI=1S/C36H33FN2O5.C36H34N2O5.C35H32N2O5.C34H29F2N3O3/c1-23-31-20-27(26-6-4-8-29(37)19-26)10-11-33(31)44-35(23)32(40)18-24-9-12-34(38-21-24)39-15-13-30(14-16-39)43-22-25-5-3-7-28(17-25)36(41)42-2;1-23-6-9-27(10-7-23)28-11-12-33-31(20-28)24(2)35(43-33)32(39)19-25-8-13-34(37-21-25)38-16-14-30(15-17-38)42-22-26-4-3-5-29(18-26)36(40)41;1-23-29-20-27(26-7-3-2-4-8-26)12-13-32(29)42-34(23)30(38)19-25-11-14-33(36-21-25)37-17-15-24(16-18-37)22-41-31-10-6-5-9-28(31)35(39)40;1-22-28-19-25(24-6-4-7-27(35)18-24)10-11-31(28)42-34(22)30(40)17-23-9-12-32(37-21-23)38-13-15-39(16-14-38)33(41)20-26-5-2-3-8-29(26)36/h3-12,17,19-21,30H,13-16,18,22H2,1-2H3;3-13,18,20-21,30H,14-17,19,22H2,1-2H3,(H,40,41);2-14,20-21,24H,15-19,22H2,1H3,(H,39,40);2-12,18-19,21H,13-17,20H2,1H3
InChIKeyIZFQAUVQJCSXQU-UHFFFAOYSA-N
XLogP28.38
TPSA334.26 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds34
Heavy Atoms171
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002293.61
LogP ≤ 528.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Analyze 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]ethanone;methyl 3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate;3-[[1-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;2-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]ethanone;methyl 3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate;3-[[1-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;2-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]ethanone;methyl 3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate;3-[[1-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;2-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid (CID 158849211) is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]ethanone;methyl 3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate;3-[[1-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;2-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid.
What is the SMILES notation for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]ethanone;methyl 3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate;3-[[1-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;2-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The canonical SMILES for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]ethanone;methyl 3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate;3-[[1-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;2-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is COC(=O)c1cccc(COC2CCN(c3ccc(CC(=O)c4oc5ccc(-c6cccc(F)c6)cc5c4C)cn3)CC2)c1.Cc1c(C(=O)Cc2ccc(N3CCC(COc4ccccc4C(=O)O)CC3)nc2)oc2ccc(-c3ccccc3)cc12.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)oc2ccc(-c3cccc(F)c3)cc12.Cc1ccc(-c2ccc3oc(C(=O)Cc4ccc(N5CCC(OCc6cccc(C(=O)O)c6)CC5)nc4)c(C)c3c2)cc1.
What is the InChIKey of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]ethanone;methyl 3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate;3-[[1-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;2-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
The InChIKey is IZFQAUVQJCSXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN2O5.C36H34N2O5.C35H32N2O5.C34H29F2N3O3/c1-23-31-20-27(26-6-4-8-29(37)19-26)10-11-33(31)44-35(23)32(40)18-24-9-12-34(38-21-24)39-15-13-30(14-16-39)43-22-25-5-3-7-28(17-25)36(41)42-2;1-23-6-9-27(10-7-23)28-11-12-33-31(20-28)24(2)35(43-33)32(39)19-25-8-13-34(37-21-25)38-16-14-30(15-17-38)42-22-26-4-3-5-29(18-26)36(40)41;1-23-29-20-27(26-7-3-2-4-8-26)12-13-32(29)42-34(23)30(38)19-25-11-14-33(36-21-25)37-17-15-24(16-18-37)22-41-31-10-6-5-9-28(31)35(39)40;1-22-28-19-25(24-6-4-7-27(35)18-24)10-11-31(28)42-34(22)30(40)17-23-9-12-32(37-21-23)38-13-15-39(16-14-38)33(41)20-26-5-2-3-8-29(26)36/h3-12,17,19-21,30H,13-16,18,22H2,1-2H3;3-13,18,20-21,30H,14-17,19,22H2,1-2H3,(H,40,41);2-14,20-21,24H,15-19,22H2,1H3,(H,39,40);2-12,18-19,21H,13-17,20H2,1H3.
What are the key properties of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]ethanone;methyl 3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate;3-[[1-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;2-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid?
2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]ethanone;methyl 3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate;3-[[1-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;2-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid has a molecular weight of 2293.61 g/mol, XLogP of 28.38, 34 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]ethanone;methyl 3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate;3-[[1-[5-[2-[3-methyl-5-(4-methylphenyl)-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;2-[[1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid is sourced from PubChem (CID 158849211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).