5-[2-[4-[2-(2,5-difluoro-4-methylphenyl)acetyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;4-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-iodo-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[2-methylsulfanyl-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

C97H101F3IN17O12S — CID 160882283

About 5-[2-[4-[2-(2,5-difluoro-4-methylphenyl)acetyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;4-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-iodo-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[2-methylsulfanyl-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

5-[2-[4-[2-(2,5-difluoro-4-methylphenyl)acetyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;4-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-iodo-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[2-methylsulfanyl-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 160882283) has the molecular formula C97H101F3IN17O12S and a molecular weight of 1912.95 g/mol. Its IUPAC name is 5-[2-[4-[2-(2,5-difluoro-4-methylphenyl)acetyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;4-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-iodo-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[2-methylsulfanyl-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 5-[2-[4-[2-(2,5-difluoro-4-methylphenyl)acetyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;4-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-iodo-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[2-methylsulfanyl-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• PubChem CID: 160882283
• Molecular Formula: C97H101F3IN17O12S
• Molecular Weight: 1912.95 g/mol
• Exact Mass: 1911.65
• IUPAC Name: 5-[2-[4-[2-(2,5-difluoro-4-methylphenyl)acetyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;4-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-iodo-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[2-methylsulfanyl-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• SMILES: CSc1cc(-n2cncn2)ccc1CC(=O)N1CCN(CCc2ccc3c(c2)COC3=O)CC1.Cc1cc(F)c(CC(=O)N2CCN(C(C)Cc3ccc4c(c3)COC4=O)CC2)cc1F.O=C1OCc2c1ccc(CCN1CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC1)c2F.O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)c(I)c4)CC3)ccc21
• InChI: InChI=1S/C25H27N5O3S.C24H26F2N2O3.C24H24FN5O3.C24H24IN5O3/c1-34-23-14-21(30-17-26-16-27-30)4-3-19(23)13-24(31)29-10-8-28(9-11-29)7-6-18-2-5-22-20(12-18)15-33-25(22)32;1-15-9-22(26)18(12-21(15)25)13-23(29)28-7-5-27(6-8-28)16(2)10-17-3-4-20-19(11-17)14-31-24(20)30;25-23-18(3-6-20-21(23)14-33-24(20)32)7-8-28-9-11-29(12-10-28)22(31)13-17-1-4-19(5-2-17)30-16-26-15-27-30;25-21-12-18(2-4-22(21)30-16-26-15-27-30)13-23(31)29-9-7-28(8-10-29)6-5-17-1-3-20-19(11-17)14-33-24(20)32/h2-5,12,14,16-17H,6-11,13,15H2,1H3;3-4,9,11-12,16H,5-8,10,13-14H2,1-2H3;1-6,15-16H,7-14H2;1-4,11-12,15-16H,5-10,13-14H2
• InChIKey: SNEOZJCFSKHLMI-UHFFFAOYSA-N
• XLogP: 10.33
• TPSA: 291.53 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1912.95
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-(2,5-difluoro-4-methylphenyl)acetyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;4-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-iodo-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[2-methylsulfanyl-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The IUPAC name of 5-[2-[4-[2-(2,5-difluoro-4-methylphenyl)acetyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;4-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-iodo-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[2-methylsulfanyl-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 160882283) is 5-[2-[4-[2-(2,5-difluoro-4-methylphenyl)acetyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;4-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-iodo-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[2-methylsulfanyl-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

What is the SMILES notation for 5-[2-[4-[2-(2,5-difluoro-4-methylphenyl)acetyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;4-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-iodo-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[2-methylsulfanyl-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The canonical SMILES for 5-[2-[4-[2-(2,5-difluoro-4-methylphenyl)acetyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;4-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-iodo-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[2-methylsulfanyl-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is CSc1cc(-n2cncn2)ccc1CC(=O)N1CCN(CCc2ccc3c(c2)COC3=O)CC1.Cc1cc(F)c(CC(=O)N2CCN(C(C)Cc3ccc4c(c3)COC4=O)CC2)cc1F.O=C1OCc2c1ccc(CCN1CCN(C(=O)Cc3ccc(-n4cncn4)cc3)CC1)c2F.O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)c(I)c4)CC3)ccc21.

What is the InChIKey of 5-[2-[4-[2-(2,5-difluoro-4-methylphenyl)acetyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;4-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-iodo-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[2-methylsulfanyl-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The InChIKey is SNEOZJCFSKHLMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3S.C24H26F2N2O3.C24H24FN5O3.C24H24IN5O3/c1-34-23-14-21(30-17-26-16-27-30)4-3-19(23)13-24(31)29-10-8-28(9-11-29)7-6-18-2-5-22-20(12-18)15-33-25(22)32;1-15-9-22(26)18(12-21(15)25)13-23(29)28-7-5-27(6-8-28)16(2)10-17-3-4-20-19(11-17)14-31-24(20)30;25-23-18(3-6-20-21(23)14-33-24(20)32)7-8-28-9-11-29(12-10-28)22(31)13-17-1-4-19(5-2-17)30-16-26-15-27-30;25-21-12-18(2-4-22(21)30-16-26-15-27-30)13-23(31)29-9-7-28(8-10-29)6-5-17-1-3-20-19(11-17)14-33-24(20)32/h2-5,12,14,16-17H,6-11,13,15H2,1H3;3-4,9,11-12,16H,5-8,10,13-14H2,1-2H3;1-6,15-16H,7-14H2;1-4,11-12,15-16H,5-10,13-14H2.

What are the key properties of 5-[2-[4-[2-(2,5-difluoro-4-methylphenyl)acetyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;4-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-iodo-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[2-methylsulfanyl-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

5-[2-[4-[2-(2,5-difluoro-4-methylphenyl)acetyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;4-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-iodo-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[2-methylsulfanyl-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 1912.95 g/mol, XLogP of 10.33, 24 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[2-(2,5-difluoro-4-methylphenyl)acetyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;4-fluoro-5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[3-iodo-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[2-methylsulfanyl-4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 160882283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).