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

C144H133F2N9O22 — CID 158034455

IUPAC2-[2-[4-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoic acid;3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;methyl 3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC2CCN(c3ccc(CC(=O)c4oc5ccc(-c6ccccc6OC)cc5c4C)cn3)CC2)c1.COC(=O)c1cccc(OCC2CCN(c3ccc(CC(=O)c4oc5ccc(-c6ccccc6F)cc5c4C)cn3)CC2)c1.COc1ccccc1-c1ccc2oc(C(=O)Cc3ccc(N4CCC(COc5cccc(C(=O)O)c5)CC4)nc3)c(C)c2c1.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4C(=O)O)CC3)nc2)oc2ccc(-c3ccccc3F)cc12
InChIInChI=1S/C37H36N2O6.C36H33FN2O5.C36H34N2O6.C35H30FN3O5/c1-24-31-21-27(30-9-4-5-10-33(30)42-2)12-13-34(31)45-36(24)32(40)20-25-11-14-35(38-22-25)39-17-15-29(16-18-39)44-23-26-7-6-8-28(19-26)37(41)43-3;1-23-30-20-26(29-8-3-4-9-31(29)37)11-12-33(30)44-35(23)32(40)18-25-10-13-34(38-21-25)39-16-14-24(15-17-39)22-43-28-7-5-6-27(19-28)36(41)42-2;1-23-30-20-26(29-8-3-4-9-32(29)42-2)11-12-33(30)44-35(23)31(39)18-25-10-13-34(37-21-25)38-16-14-24(15-17-38)22-43-28-7-5-6-27(19-28)36(40)41;1-22-28-19-25(26-7-4-5-9-29(26)36)11-12-31(28)44-34(22)30(40)18-23-10-13-32(37-21-23)38-14-16-39(17-15-38)33(41)20-24-6-2-3-8-27(24)35(42)43/h4-14,19,21-22,29H,15-18,20,23H2,1-3H3;3-13,19-21,24H,14-18,22H2,1-2H3;3-13,19-21,24H,14-18,22H2,1-2H3,(H,40,41);2-13,19,21H,14-18,20H2,1H3,(H,42,43)
InChIKeyFHOOQIGNQDEYKK-UHFFFAOYSA-N
MW2379.68 g/mol
LogP27.85
Rot. Bonds37

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

2-[2-[4-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoic acid;3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;methyl 3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate (PubChem CID 158034455) has the molecular formula C144H133F2N9O22 and a molecular weight of 2379.68 g/mol. Its IUPAC name is 2-[2-[4-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoic acid;3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;methyl 3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate.

Molecular Properties

Compound Name2-[2-[4-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoic acid;3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;methyl 3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate
PubChem CID158034455
Molecular FormulaC144H133F2N9O22
Molecular Weight2379.68 g/mol
Exact Mass2377.95
IUPAC Name2-[2-[4-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoic acid;3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;methyl 3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate
SMILESCOC(=O)c1cccc(COC2CCN(c3ccc(CC(=O)c4oc5ccc(-c6ccccc6OC)cc5c4C)cn3)CC2)c1.COC(=O)c1cccc(OCC2CCN(c3ccc(CC(=O)c4oc5ccc(-c6ccccc6F)cc5c4C)cn3)CC2)c1.COc1ccccc1-c1ccc2oc(C(=O)Cc3ccc(N4CCC(COc5cccc(C(=O)O)c5)CC4)nc3)c(C)c2c1.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4C(=O)O)CC3)nc2)oc2ccc(-c3ccccc3F)cc12
InChIInChI=1S/C37H36N2O6.C36H33FN2O5.C36H34N2O6.C35H30FN3O5/c1-24-31-21-27(30-9-4-5-10-33(30)42-2)12-13-34(31)45-36(24)32(40)20-25-11-14-35(38-22-25)39-17-15-29(16-18-39)44-23-26-7-6-8-28(19-26)37(41)43-3;1-23-30-20-26(29-8-3-4-9-31(29)37)11-12-33(30)44-35(23)32(40)18-25-10-13-34(38-21-25)39-16-14-24(15-17-39)22-43-28-7-5-6-27(19-28)36(41)42-2;1-23-30-20-26(29-8-3-4-9-32(29)42-2)11-12-33(30)44-35(23)31(39)18-25-10-13-34(37-21-25)38-16-14-24(15-17-38)22-43-28-7-5-6-27(19-28)36(40)41;1-22-28-19-25(26-7-4-5-9-29(26)36)11-12-31(28)44-34(22)30(40)18-23-10-13-32(37-21-23)38-14-16-39(17-15-38)33(41)20-24-6-2-3-8-27(24)35(42)43/h4-14,19,21-22,29H,15-18,20,23H2,1-3H3;3-13,19-21,24H,14-18,22H2,1-2H3;3-13,19-21,24H,14-18,22H2,1-2H3,(H,40,41);2-13,19,21H,14-18,20H2,1H3,(H,42,43)
InChIKeyFHOOQIGNQDEYKK-UHFFFAOYSA-N
XLogP27.85
TPSA379.02 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds37
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002379.68
LogP ≤ 527.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoic acid;3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;methyl 3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate?
The IUPAC name of 2-[2-[4-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoic acid;3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;methyl 3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate (CID 158034455) is 2-[2-[4-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoic acid;3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;methyl 3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate.
What is the SMILES notation for 2-[2-[4-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoic acid;3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;methyl 3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate?
The canonical SMILES for 2-[2-[4-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoic acid;3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;methyl 3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate is COC(=O)c1cccc(COC2CCN(c3ccc(CC(=O)c4oc5ccc(-c6ccccc6OC)cc5c4C)cn3)CC2)c1.COC(=O)c1cccc(OCC2CCN(c3ccc(CC(=O)c4oc5ccc(-c6ccccc6F)cc5c4C)cn3)CC2)c1.COc1ccccc1-c1ccc2oc(C(=O)Cc3ccc(N4CCC(COc5cccc(C(=O)O)c5)CC4)nc3)c(C)c2c1.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4C(=O)O)CC3)nc2)oc2ccc(-c3ccccc3F)cc12.
What is the InChIKey of 2-[2-[4-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoic acid;3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;methyl 3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate?
The InChIKey is FHOOQIGNQDEYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O6.C36H33FN2O5.C36H34N2O6.C35H30FN3O5/c1-24-31-21-27(30-9-4-5-10-33(30)42-2)12-13-34(31)45-36(24)32(40)20-25-11-14-35(38-22-25)39-17-15-29(16-18-39)44-23-26-7-6-8-28(19-26)37(41)43-3;1-23-30-20-26(29-8-3-4-9-31(29)37)11-12-33(30)44-35(23)32(40)18-25-10-13-34(38-21-25)39-16-14-24(15-17-39)22-43-28-7-5-6-27(19-28)36(41)42-2;1-23-30-20-26(29-8-3-4-9-32(29)42-2)11-12-33(30)44-35(23)31(39)18-25-10-13-34(37-21-25)38-16-14-24(15-17-38)22-43-28-7-5-6-27(19-28)36(40)41;1-22-28-19-25(26-7-4-5-9-29(26)36)11-12-31(28)44-34(22)30(40)18-23-10-13-32(37-21-23)38-14-16-39(17-15-38)33(41)20-24-6-2-3-8-27(24)35(42)43/h4-14,19,21-22,29H,15-18,20,23H2,1-3H3;3-13,19-21,24H,14-18,22H2,1-2H3;3-13,19-21,24H,14-18,22H2,1-2H3,(H,40,41);2-13,19,21H,14-18,20H2,1H3,(H,42,43).
What are the key properties of 2-[2-[4-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoic acid;3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;methyl 3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate?
2-[2-[4-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoic acid;3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;methyl 3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate has a molecular weight of 2379.68 g/mol, XLogP of 27.85, 37 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]benzoic acid;3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(2-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;methyl 3-[[1-[5-[2-[5-(2-methoxyphenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoate is sourced from PubChem (CID 158034455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).