5-[2-[2-(difluoromethyl)-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(2-fluoro-5-methoxy-4-methylphenyl)acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[2-methyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

C100H102F9N17O13 — CID 158162167

About 5-[2-[2-(difluoromethyl)-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(2-fluoro-5-methoxy-4-methylphenyl)acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[2-methyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one

5-[2-[2-(difluoromethyl)-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(2-fluoro-5-methoxy-4-methylphenyl)acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[2-methyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (PubChem CID 158162167) has the molecular formula C100H102F9N17O13 and a molecular weight of 1921.00 g/mol. Its IUPAC name is 5-[2-[2-(difluoromethyl)-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(2-fluoro-5-methoxy-4-methylphenyl)acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[2-methyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 5-[2-[2-(difluoromethyl)-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(2-fluoro-5-methoxy-4-methylphenyl)acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[2-methyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• PubChem CID: 158162167
• Molecular Formula: C100H102F9N17O13
• Molecular Weight: 1921.00 g/mol
• Exact Mass: 1919.77
• IUPAC Name: 5-[2-[2-(difluoromethyl)-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(2-fluoro-5-methoxy-4-methylphenyl)acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[2-methyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
• SMILES: CC1CN(C(=O)Cc2ccc(-n3cncn3)cc2)CCN1CCc1ccc2c(c1)COC2=O.COc1cc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)C(C(F)(F)F)C2)c(F)cc1C.O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)CC3C(F)(F)F)ccc21.O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)CC3C(F)F)ccc21
• InChI: InChI=1S/C25H26F4N2O4.C25H24F3N5O3.C25H25F2N5O3.C25H27N5O3/c1-15-9-20(26)17(11-21(15)34-2)12-23(32)31-8-7-30(22(13-31)25(27,28)29)6-5-16-3-4-19-18(10-16)14-35-24(19)33;26-25(27,28)22-13-32(23(34)12-17-1-4-20(5-2-17)33-16-29-15-30-33)10-9-31(22)8-7-18-3-6-21-19(11-18)14-36-24(21)35;26-24(27)22-13-31(23(33)12-17-1-4-20(5-2-17)32-16-28-15-29-32)10-9-30(22)8-7-18-3-6-21-19(11-18)14-35-25(21)34;1-18-14-29(24(31)13-19-2-5-22(6-3-19)30-17-26-16-27-30)11-10-28(18)9-8-20-4-7-23-21(12-20)15-33-25(23)32/h3-4,9-11,22H,5-8,12-14H2,1-2H3;1-6,11,15-16,22H,7-10,12-14H2;1-6,11,15-16,22,24H,7-10,12-14H2;2-7,12,16-18H,8-11,13-15H2,1H3
• InChIKey: FWKDNGVBRIVFPA-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 300.76 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1921.00
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(difluoromethyl)-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(2-fluoro-5-methoxy-4-methylphenyl)acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[2-methyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The IUPAC name of 5-[2-[2-(difluoromethyl)-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(2-fluoro-5-methoxy-4-methylphenyl)acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[2-methyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one (CID 158162167) is 5-[2-[2-(difluoromethyl)-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(2-fluoro-5-methoxy-4-methylphenyl)acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[2-methyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one.

What is the SMILES notation for 5-[2-[2-(difluoromethyl)-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(2-fluoro-5-methoxy-4-methylphenyl)acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[2-methyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The canonical SMILES for 5-[2-[2-(difluoromethyl)-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(2-fluoro-5-methoxy-4-methylphenyl)acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[2-methyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is CC1CN(C(=O)Cc2ccc(-n3cncn3)cc2)CCN1CCc1ccc2c(c1)COC2=O.COc1cc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)C(C(F)(F)F)C2)c(F)cc1C.O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)CC3C(F)(F)F)ccc21.O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cncn5)cc4)CC3C(F)F)ccc21.

What is the InChIKey of 5-[2-[2-(difluoromethyl)-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(2-fluoro-5-methoxy-4-methylphenyl)acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[2-methyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

The InChIKey is FWKDNGVBRIVFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N2O4.C25H24F3N5O3.C25H25F2N5O3.C25H27N5O3/c1-15-9-20(26)17(11-21(15)34-2)12-23(32)31-8-7-30(22(13-31)25(27,28)29)6-5-16-3-4-19-18(10-16)14-35-24(19)33;26-25(27,28)22-13-32(23(34)12-17-1-4-20(5-2-17)33-16-29-15-30-33)10-9-31(22)8-7-18-3-6-21-19(11-18)14-36-24(21)35;26-24(27)22-13-31(23(33)12-17-1-4-20(5-2-17)32-16-28-15-29-32)10-9-30(22)8-7-18-3-6-21-19(11-18)14-35-25(21)34;1-18-14-29(24(31)13-19-2-5-22(6-3-19)30-17-26-16-27-30)11-10-28(18)9-8-20-4-7-23-21(12-20)15-33-25(23)32/h3-4,9-11,22H,5-8,12-14H2,1-2H3;1-6,11,15-16,22H,7-10,12-14H2;1-6,11,15-16,22,24H,7-10,12-14H2;2-7,12,16-18H,8-11,13-15H2,1H3.

What are the key properties of 5-[2-[2-(difluoromethyl)-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(2-fluoro-5-methoxy-4-methylphenyl)acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[2-methyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one?

5-[2-[2-(difluoromethyl)-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(2-fluoro-5-methoxy-4-methylphenyl)acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[2-methyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one has a molecular weight of 1921.00 g/mol, XLogP of 11.23, 25 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(difluoromethyl)-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-(2-fluoro-5-methoxy-4-methylphenyl)acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[2-methyl-4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one;5-[2-[4-[2-[4-(1,2,4-triazol-1-yl)phenyl]acetyl]-2-(trifluoromethyl)piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 158162167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).