2-[5-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazaspiro[3.4]octan-5-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid;2-[7-[5-(trifluoromethyl)-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-2-yl]acetic acid

C95H127F15N16O16 — CID 158303497

About 2-[5-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazaspiro[3.4]octan-5-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid;2-[7-[5-(trifluoromethyl)-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-2-yl]acetic acid

2-[5-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazaspiro[3.4]octan-5-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid;2-[7-[5-(trifluoromethyl)-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-2-yl]acetic acid (PubChem CID 158303497) has the molecular formula C95H127F15N16O16 and a molecular weight of 2034.13 g/mol. Its IUPAC name is 2-[5-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazaspiro[3.4]octan-5-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid;2-[7-[5-(trifluoromethyl)-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazaspiro[3.4]octan-5-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid;2-[7-[5-(trifluoromethyl)-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-2-yl]acetic acid
• PubChem CID: 158303497
• Molecular Formula: C95H127F15N16O16
• Molecular Weight: 2034.13 g/mol
• Exact Mass: 2032.94
• IUPAC Name: 2-[5-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazaspiro[3.4]octan-5-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid;2-[7-[5-(trifluoromethyl)-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-2-yl]acetic acid
• SMILES: CC(OC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCC3(CN(CC(=O)O)C3)C2)CC1)C(F)(F)F.Cc1ccc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)c(N2CC3(CCCN3CC(=O)O)C2)c1.Cc1ccc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)c(N2CC3(CCN(CC(=O)O)C3)C2)c1.Cc1ccc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)c(N2CC3CC2CN3CC(=O)O)c1
• InChI: InChI=1S/C24H30F6N4O4.2C24H33F3N4O4.C23H31F3N4O4/c1-16(23(25,26)27)38-21(37)33-8-6-31(7-9-33)11-17-2-3-18(24(28,29)30)10-19(17)34-5-4-22(15-34)13-32(14-22)12-20(35)36;1-17-4-5-19(13-28-8-10-29(11-9-28)22(34)35-18(2)24(25,26)27)20(12-17)30-15-23(16-30)6-3-7-31(23)14-21(32)33;1-17-3-4-19(12-28-7-9-30(10-8-28)22(34)35-18(2)24(25,26)27)20(11-17)31-15-23(16-31)5-6-29(14-23)13-21(32)33;1-15-3-4-17(20(9-15)30-13-18-10-19(30)12-29(18)14-21(31)32)11-27-5-7-28(8-6-27)22(33)34-16(2)23(24,25)26/h2-3,10,16H,4-9,11-15H2,1H3,(H,35,36);4-5,12,18H,3,6-11,13-16H2,1-2H3,(H,32,33);3-4,11,18H,5-10,12-16H2,1-2H3,(H,32,33);3-4,9,16,18-19H,5-8,10-14H2,1-2H3,(H,31,32)
• InChIKey: GMUAJGWZFWZVKC-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 306.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2034.13
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazaspiro[3.4]octan-5-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid;2-[7-[5-(trifluoromethyl)-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-2-yl]acetic acid?

The IUPAC name of 2-[5-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazaspiro[3.4]octan-5-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid;2-[7-[5-(trifluoromethyl)-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-2-yl]acetic acid (CID 158303497) is 2-[5-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazaspiro[3.4]octan-5-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid;2-[7-[5-(trifluoromethyl)-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-2-yl]acetic acid.

What is the SMILES notation for 2-[5-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazaspiro[3.4]octan-5-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid;2-[7-[5-(trifluoromethyl)-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-2-yl]acetic acid?

The canonical SMILES for 2-[5-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazaspiro[3.4]octan-5-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid;2-[7-[5-(trifluoromethyl)-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-2-yl]acetic acid is CC(OC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCC3(CN(CC(=O)O)C3)C2)CC1)C(F)(F)F.Cc1ccc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)c(N2CC3(CCCN3CC(=O)O)C2)c1.Cc1ccc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)c(N2CC3(CCN(CC(=O)O)C3)C2)c1.Cc1ccc(CN2CCN(C(=O)OC(C)C(F)(F)F)CC2)c(N2CC3CC2CN3CC(=O)O)c1.

What is the InChIKey of 2-[5-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazaspiro[3.4]octan-5-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid;2-[7-[5-(trifluoromethyl)-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-2-yl]acetic acid?

The InChIKey is GMUAJGWZFWZVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F6N4O4.2C24H33F3N4O4.C23H31F3N4O4/c1-16(23(25,26)27)38-21(37)33-8-6-31(7-9-33)11-17-2-3-18(24(28,29)30)10-19(17)34-5-4-22(15-34)13-32(14-22)12-20(35)36;1-17-4-5-19(13-28-8-10-29(11-9-28)22(34)35-18(2)24(25,26)27)20(12-17)30-15-23(16-30)6-3-7-31(23)14-21(32)33;1-17-3-4-19(12-28-7-9-30(10-8-28)22(34)35-18(2)24(25,26)27)20(11-17)31-15-23(16-31)5-6-29(14-23)13-21(32)33;1-15-3-4-17(20(9-15)30-13-18-10-19(30)12-29(18)14-21(31)32)11-27-5-7-28(8-6-27)22(33)34-16(2)23(24,25)26/h2-3,10,16H,4-9,11-15H2,1H3,(H,35,36);4-5,12,18H,3,6-11,13-16H2,1-2H3,(H,32,33);3-4,11,18H,5-10,12-16H2,1-2H3,(H,32,33);3-4,9,16,18-19H,5-8,10-14H2,1-2H3,(H,31,32).

What are the key properties of 2-[5-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazaspiro[3.4]octan-5-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid;2-[7-[5-(trifluoromethyl)-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-2-yl]acetic acid?

2-[5-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazaspiro[3.4]octan-5-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid;2-[7-[5-(trifluoromethyl)-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-2-yl]acetic acid has a molecular weight of 2034.13 g/mol, XLogP of 11.79, 24 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,5-diazaspiro[3.4]octan-5-yl]acetic acid;2-[2-[5-methyl-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-7-yl]acetic acid;2-[7-[5-(trifluoromethyl)-2-[[4-(1,1,1-trifluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenyl]-2,7-diazaspiro[3.4]octan-2-yl]acetic acid is sourced from PubChem (CID 158303497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).