2-aminoethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-hydroxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate

C95H104F18N10O8 — CID 165003165

About 2-aminoethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-hydroxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate

2-aminoethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-hydroxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate (PubChem CID 165003165) has the molecular formula C95H104F18N10O8 and a molecular weight of 1855.90 g/mol. Its IUPAC name is 2-aminoethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-hydroxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate.

Molecular Properties

• Compound Name: 2-aminoethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-hydroxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
• PubChem CID: 165003165
• Molecular Formula: C95H104F18N10O8
• Molecular Weight: 1855.90 g/mol
• Exact Mass: 1854.78
• IUPAC Name: 2-aminoethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-hydroxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
• SMILES: CC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)C(CC(=O)OCCN)C3)cc2)cc1)(C(F)(F)F)C(F)(F)F.CC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)C(CC(=O)OCCO)C3)cc2)cc1)(C(F)(F)F)C(F)(F)F.CCOCCOC(=O)CC1CN(Cc2ccc(-c3ccc(C(C)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
• InChI: InChI=1S/C33H37F6N3O3.C31H34F6N4O2.C31H33F6N3O3/c1-3-44-18-19-45-30(43)20-29-23-41(16-17-42(29)22-25-12-14-40-15-13-25)21-24-4-6-26(7-5-24)27-8-10-28(11-9-27)31(2,32(34,35)36)33(37,38)39;1-29(30(32,33)34,31(35,36)37)26-8-6-25(7-9-26)24-4-2-22(3-5-24)19-40-15-16-41(20-23-10-13-39-14-11-23)27(21-40)18-28(42)43-17-12-38;1-29(30(32,33)34,31(35,36)37)26-8-6-25(7-9-26)24-4-2-22(3-5-24)19-39-14-15-40(20-23-10-12-38-13-11-23)27(21-39)18-28(42)43-17-16-41/h4-15,29H,3,16-23H2,1-2H3;2-11,13-14,27H,12,15-21,38H2,1H3;2-13,27,41H,14-21H2,1H3
• InChIKey: IOGGQEUEHUGTNP-UHFFFAOYSA-N
• XLogP: 18.24
• TPSA: 192.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 32
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1855.90
LogP ≤ 5	18.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-hydroxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?

The IUPAC name of 2-aminoethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-hydroxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate (CID 165003165) is 2-aminoethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-hydroxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate.

What is the SMILES notation for 2-aminoethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-hydroxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?

The canonical SMILES for 2-aminoethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-hydroxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate is CC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)C(CC(=O)OCCN)C3)cc2)cc1)(C(F)(F)F)C(F)(F)F.CC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)C(CC(=O)OCCO)C3)cc2)cc1)(C(F)(F)F)C(F)(F)F.CCOCCOC(=O)CC1CN(Cc2ccc(-c3ccc(C(C)(C(F)(F)F)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.

What is the InChIKey of 2-aminoethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-hydroxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?

The InChIKey is IOGGQEUEHUGTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F6N3O3.C31H34F6N4O2.C31H33F6N3O3/c1-3-44-18-19-45-30(43)20-29-23-41(16-17-42(29)22-25-12-14-40-15-13-25)21-24-4-6-26(7-5-24)27-8-10-28(11-9-27)31(2,32(34,35)36)33(37,38)39;1-29(30(32,33)34,31(35,36)37)26-8-6-25(7-9-26)24-4-2-22(3-5-24)19-40-15-16-41(20-23-10-13-39-14-11-23)27(21-40)18-28(42)43-17-12-38;1-29(30(32,33)34,31(35,36)37)26-8-6-25(7-9-26)24-4-2-22(3-5-24)19-39-14-15-40(20-23-10-12-38-13-11-23)27(21-39)18-28(42)43-17-16-41/h4-15,29H,3,16-23H2,1-2H3;2-11,13-14,27H,12,15-21,38H2,1H3;2-13,27,41H,14-21H2,1H3.

What are the key properties of 2-aminoethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-hydroxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?

2-aminoethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-hydroxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate has a molecular weight of 1855.90 g/mol, XLogP of 18.24, 32 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate;2-hydroxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate is sourced from PubChem (CID 165003165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).