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

C136H121F3N10O19 — CID 157163322

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

2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone;3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;4-[[(3S)-1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid (PubChem CID 157163322) has the molecular formula C136H121F3N10O19 and a molecular weight of 2256.51 g/mol. Its IUPAC name is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone;3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;4-[[(3S)-1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone;3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;4-[[(3S)-1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid
• PubChem CID: 157163322
• Molecular Formula: C136H121F3N10O19
• Molecular Weight: 2256.51 g/mol
• Exact Mass: 2254.88
• IUPAC Name: 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone;3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;4-[[(3S)-1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid
• SMILES: COC(=O)c1cccc(OCC2CCN(c3ccc(CC(=O)c4oc5ccc(-c6ccc(F)cc6)cc5c4C)cn3)CC2)c1.Cc1c(C(=O)Cc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3cccc(F)c3)cc12.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)oc2ccc(-c3ncco3)cc12.Cc1c(C(=O)Cc2ccc(N3CC[C@H](COc4ccc(C(=O)O)cc4)C3)nc2)oc2ccc(-c3ccccc3)cc12
• InChI: InChI=1S/C36H33FN2O5.C35H31FN2O5.C34H30N2O5.C31H27FN4O4/c1-23-31-20-27(26-7-10-29(37)11-8-26)9-12-33(31)44-35(23)32(40)18-25-6-13-34(38-21-25)39-16-14-24(15-17-39)22-43-30-5-3-4-28(19-30)36(41)42-2;1-22-30-19-26(25-4-2-6-28(36)17-25)9-10-32(30)43-34(22)31(39)16-24-8-11-33(37-20-24)38-14-12-23(13-15-38)21-42-29-7-3-5-27(18-29)35(40)41;1-22-29-18-27(25-5-3-2-4-6-25)10-13-31(29)41-33(22)30(37)17-23-7-14-32(35-19-23)36-16-15-24(20-36)21-40-28-11-8-26(9-12-28)34(38)39;1-20-24-17-23(31-33-10-15-39-31)7-8-27(24)40-30(20)26(37)16-21-6-9-28(34-19-21)35-11-13-36(14-12-35)29(38)18-22-4-2-3-5-25(22)32/h3-13,19-21,24H,14-18,22H2,1-2H3;2-11,17-20,23H,12-16,21H2,1H3,(H,40,41);2-14,18-19,24H,15-17,20-21H2,1H3,(H,38,39);2-10,15,17,19H,11-14,16,18H2,1H3/t;;24-;/m..0./s1
• InChIKey: AMPVKEOHTMYRNQ-SGRAKNMVSA-N
• XLogP: 26.89
• TPSA: 360.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2256.51
LogP ≤ 5	26.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone;3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;4-[[(3S)-1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid?

The IUPAC name of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone;3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;4-[[(3S)-1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid (CID 157163322) is 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone;3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;4-[[(3S)-1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid.

What is the SMILES notation for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone;3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;4-[[(3S)-1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid?

The canonical SMILES for 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone;3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;4-[[(3S)-1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid is COC(=O)c1cccc(OCC2CCN(c3ccc(CC(=O)c4oc5ccc(-c6ccc(F)cc6)cc5c4C)cn3)CC2)c1.Cc1c(C(=O)Cc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)oc2ccc(-c3cccc(F)c3)cc12.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4ccccc4F)CC3)nc2)oc2ccc(-c3ncco3)cc12.Cc1c(C(=O)Cc2ccc(N3CC[C@H](COc4ccc(C(=O)O)cc4)C3)nc2)oc2ccc(-c3ccccc3)cc12.

What is the InChIKey of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone;3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;4-[[(3S)-1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid?

The InChIKey is AMPVKEOHTMYRNQ-SGRAKNMVSA-N. The full InChI is InChI=1S/C36H33FN2O5.C35H31FN2O5.C34H30N2O5.C31H27FN4O4/c1-23-31-20-27(26-7-10-29(37)11-8-26)9-12-33(31)44-35(23)32(40)18-25-6-13-34(38-21-25)39-16-14-24(15-17-39)22-43-30-5-3-4-28(19-30)36(41)42-2;1-22-30-19-26(25-4-2-6-28(36)17-25)9-10-32(30)43-34(22)31(39)16-24-8-11-33(37-20-24)38-14-12-23(13-15-38)21-42-29-7-3-5-27(18-29)35(40)41;1-22-29-18-27(25-5-3-2-4-6-25)10-13-31(29)41-33(22)30(37)17-23-7-14-32(35-19-23)36-16-15-24(20-36)21-40-28-11-8-26(9-12-28)34(38)39;1-20-24-17-23(31-33-10-15-39-31)7-8-27(24)40-30(20)26(37)16-21-6-9-28(34-19-21)35-11-13-36(14-12-35)29(38)18-22-4-2-3-5-25(22)32/h3-13,19-21,24H,14-18,22H2,1-2H3;2-11,17-20,23H,12-16,21H2,1H3,(H,40,41);2-14,18-19,24H,15-17,20-21H2,1H3,(H,38,39);2-10,15,17,19H,11-14,16,18H2,1H3/t;;24-;/m..0./s1.

What are the key properties of 2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone;3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;4-[[(3S)-1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid?

2-[6-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone;3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;4-[[(3S)-1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid has a molecular weight of 2256.51 g/mol, XLogP of 26.89, 34 rotatable bonds, 2 hydrogen bond donors, and 26 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-[3-methyl-5-(1,3-oxazol-2-yl)-1-benzofuran-2-yl]ethanone;3-[[1-[5-[2-[5-(3-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;methyl 3-[[1-[5-[2-[5-(4-fluorophenyl)-3-methyl-1-benzofuran-2-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoate;4-[[(3S)-1-[5-[2-(3-methyl-5-phenyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]methoxy]benzoic acid is sourced from PubChem (CID 157163322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).