2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;3,3,3-trifluoro-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one

C121H111F5N10O15S2 — CID 159494126

IUPAC2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;3,3,3-trifluoro-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one
SMILESCc1c(C(=O)Cc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)sc2ccc(-c3ccccc3)cc12.Cc1c(C(=O)Cc2ccc(N3CCC(OCc4cccc(C(=O)O)c4)CC3)nc2)sc2ccc(-c3ccccc3)cc12.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)C(O)C(F)(F)F)CC3)nc2)oc2ccccc12.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4c(F)cccc4F)CC3)nc2)oc2ccccc12
InChIInChI=1S/2C35H32N2O4S.C28H25F2N3O3.C23H22F3N3O4/c1-23-30-20-27(26-7-3-2-4-8-26)11-12-32(30)42-34(23)31(38)19-24-10-13-33(36-21-24)37-16-14-29(15-17-37)41-22-25-6-5-9-28(18-25)35(39)40;1-23-30-20-27(26-6-3-2-4-7-26)11-12-32(30)42-34(23)31(38)18-25-10-13-33(36-21-25)37-16-14-24(15-17-37)22-41-29-9-5-8-28(19-29)35(39)40;1-18-20-5-2-3-8-25(20)36-28(18)24(34)15-19-9-10-26(31-17-19)32-11-13-33(14-12-32)27(35)16-21-22(29)6-4-7-23(21)30;1-14-16-4-2-3-5-18(16)33-20(14)17(30)12-15-6-7-19(27-13-15)28-8-10-29(11-9-28)22(32)21(31)23(24,25)26/h2-13,18,20-21,29H,14-17,19,22H2,1H3,(H,39,40);2-13,19-21,24H,14-18,22H2,1H3,(H,39,40);2-10,17H,11-16H2,1H3;2-7,13,21,31H,8-12H2,1H3
InChIKeyLYOISQRYLKROKR-UHFFFAOYSA-N
MW2104.40 g/mol
LogP23.14
Rot. Bonds29

About 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;3,3,3-trifluoro-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one

2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;3,3,3-trifluoro-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one (PubChem CID 159494126) has the molecular formula C121H111F5N10O15S2 and a molecular weight of 2104.40 g/mol. Its IUPAC name is 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;3,3,3-trifluoro-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;3,3,3-trifluoro-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one
PubChem CID159494126
Molecular FormulaC121H111F5N10O15S2
Molecular Weight2104.40 g/mol
Exact Mass2102.76
IUPAC Name2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;3,3,3-trifluoro-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one
SMILESCc1c(C(=O)Cc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)sc2ccc(-c3ccccc3)cc12.Cc1c(C(=O)Cc2ccc(N3CCC(OCc4cccc(C(=O)O)c4)CC3)nc2)sc2ccc(-c3ccccc3)cc12.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)C(O)C(F)(F)F)CC3)nc2)oc2ccccc12.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4c(F)cccc4F)CC3)nc2)oc2ccccc12
InChIInChI=1S/2C35H32N2O4S.C28H25F2N3O3.C23H22F3N3O4/c1-23-30-20-27(26-7-3-2-4-8-26)11-12-32(30)42-34(23)31(38)19-24-10-13-33(36-21-24)37-16-14-29(15-17-37)41-22-25-6-5-9-28(18-25)35(39)40;1-23-30-20-27(26-6-3-2-4-7-26)11-12-32(30)42-34(23)31(38)18-25-10-13-33(36-21-25)37-16-14-24(15-17-37)22-41-29-9-5-8-28(19-29)35(39)40;1-18-20-5-2-3-8-25(20)36-28(18)24(34)15-19-9-10-26(31-17-19)32-11-13-33(14-12-32)27(35)16-21-22(29)6-4-7-23(21)30;1-14-16-4-2-3-5-18(16)33-20(14)17(30)12-15-6-7-19(27-13-15)28-8-10-29(11-9-28)22(32)21(31)23(24,25)26/h2-13,18,20-21,29H,14-17,19,22H2,1H3,(H,39,40);2-13,19-21,24H,14-18,22H2,1H3,(H,39,40);2-10,17H,11-16H2,1H3;2-7,13,21,31H,8-12H2,1H3
InChIKeyLYOISQRYLKROKR-UHFFFAOYSA-N
XLogP23.14
TPSA312.99 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds29
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002104.40
LogP ≤ 523.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Analyze 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;3,3,3-trifluoro-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;3,3,3-trifluoro-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;3,3,3-trifluoro-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one (CID 159494126) is 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;3,3,3-trifluoro-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;3,3,3-trifluoro-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;3,3,3-trifluoro-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one is Cc1c(C(=O)Cc2ccc(N3CCC(COc4cccc(C(=O)O)c4)CC3)nc2)sc2ccc(-c3ccccc3)cc12.Cc1c(C(=O)Cc2ccc(N3CCC(OCc4cccc(C(=O)O)c4)CC3)nc2)sc2ccc(-c3ccccc3)cc12.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)C(O)C(F)(F)F)CC3)nc2)oc2ccccc12.Cc1c(C(=O)Cc2ccc(N3CCN(C(=O)Cc4c(F)cccc4F)CC3)nc2)oc2ccccc12.
What is the InChIKey of 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;3,3,3-trifluoro-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one?
The InChIKey is LYOISQRYLKROKR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H32N2O4S.C28H25F2N3O3.C23H22F3N3O4/c1-23-30-20-27(26-7-3-2-4-8-26)11-12-32(30)42-34(23)31(38)19-24-10-13-33(36-21-24)37-16-14-29(15-17-37)41-22-25-6-5-9-28(18-25)35(39)40;1-23-30-20-27(26-6-3-2-4-7-26)11-12-32(30)42-34(23)31(38)18-25-10-13-33(36-21-25)37-16-14-24(15-17-37)22-41-29-9-5-8-28(19-29)35(39)40;1-18-20-5-2-3-8-25(20)36-28(18)24(34)15-19-9-10-26(31-17-19)32-11-13-33(14-12-32)27(35)16-21-22(29)6-4-7-23(21)30;1-14-16-4-2-3-5-18(16)33-20(14)17(30)12-15-6-7-19(27-13-15)28-8-10-29(11-9-28)22(32)21(31)23(24,25)26/h2-13,18,20-21,29H,14-17,19,22H2,1H3,(H,39,40);2-13,19-21,24H,14-18,22H2,1H3,(H,39,40);2-10,17H,11-16H2,1H3;2-7,13,21,31H,8-12H2,1H3.
What are the key properties of 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;3,3,3-trifluoro-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one?
2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;3,3,3-trifluoro-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one has a molecular weight of 2104.40 g/mol, XLogP of 23.14, 29 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[2-(2,6-difluorophenyl)acetyl]piperazin-1-yl]-3-pyridinyl]-1-(3-methyl-1-benzofuran-2-yl)ethanone;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid;3-[[1-[5-[2-(3-methyl-5-phenyl-1-benzothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]oxymethyl]benzoic acid;3,3,3-trifluoro-2-hydroxy-1-[4-[5-[2-(3-methyl-1-benzofuran-2-yl)-2-oxoethyl]-2-pyridinyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 159494126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).