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

C193H231F18N19O16 — CID 157471691

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

2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;tris(2-ethoxyethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate);2-hydroxyethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate (PubChem CID 157471691) has the molecular formula C193H231F18N19O16 and a molecular weight of 3415.05 g/mol. Its IUPAC name is 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;tris(2-ethoxyethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate);2-hydroxyethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate.

Molecular Properties

• Compound Name: 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;tris(2-ethoxyethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate);2-hydroxyethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate
• PubChem CID: 157471691
• Molecular Formula: C193H231F18N19O16
• Molecular Weight: 3415.05 g/mol
• Exact Mass: 3412.76
• IUPAC Name: 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;tris(2-ethoxyethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate);2-hydroxyethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate
• SMILES: CC(C)(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)C(CC(=O)OCCN)C3)cc2)cc1)C(F)(F)F.CC(C)(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)C(CC(=O)OCCO)C3)cc2)cc1)C(F)(F)F.CCCOC(=O)CC1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.CCOCCOC(=O)CC1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.CCOCCOC(=O)CC1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.CCOCCOC(=O)CC1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
• InChI: InChI=1S/3C33H40F3N3O3.C32H38F3N3O2.C31H37F3N4O2.C31H36F3N3O3/c3*1-4-41-19-20-42-31(40)21-30-24-38(17-18-39(30)23-26-13-15-37-16-14-26)22-25-5-7-27(8-6-25)28-9-11-29(12-10-28)32(2,3)33(34,35)36;1-4-19-40-30(39)20-29-23-37(17-18-38(29)22-25-13-15-36-16-14-25)21-24-5-7-26(8-6-24)27-9-11-28(12-10-27)31(2,3)32(33,34)35;1-30(2,31(32,33)34)27-9-7-26(8-10-27)25-5-3-23(4-6-25)20-37-16-17-38(21-24-11-14-36-15-12-24)28(22-37)19-29(39)40-18-13-35;1-30(2,31(32,33)34)27-9-7-26(8-10-27)25-5-3-23(4-6-25)20-36-15-16-37(21-24-11-13-35-14-12-24)28(22-36)19-29(39)40-18-17-38/h3*5-16,30H,4,17-24H2,1-3H3;5-16,29H,4,17-23H2,1-3H3;3-12,14-15,28H,13,16-22,35H2,1-2H3;3-14,28,38H,15-22H2,1-2H3
• InChIKey: BVCNMCYPRWIVJU-UHFFFAOYSA-N
• XLogP: 35.72
• TPSA: 347.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 66
• Heavy Atoms: 246
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3415.05
LogP ≤ 5	35.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

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-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;tris(2-ethoxyethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate);2-hydroxyethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate?

The IUPAC name of 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;tris(2-ethoxyethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate);2-hydroxyethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate (CID 157471691) is 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;tris(2-ethoxyethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate);2-hydroxyethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate.

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

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

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

The InChIKey is BVCNMCYPRWIVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C33H40F3N3O3.C32H38F3N3O2.C31H37F3N4O2.C31H36F3N3O3/c3*1-4-41-19-20-42-31(40)21-30-24-38(17-18-39(30)23-26-13-15-37-16-14-26)22-25-5-7-27(8-6-25)28-9-11-29(12-10-28)32(2,3)33(34,35)36;1-4-19-40-30(39)20-29-23-37(17-18-38(29)22-25-13-15-36-16-14-25)21-24-5-7-26(8-6-24)27-9-11-28(12-10-27)31(2,3)32(33,34)35;1-30(2,31(32,33)34)27-9-7-26(8-10-27)25-5-3-23(4-6-25)20-37-16-17-38(21-24-11-14-36-15-12-24)28(22-37)19-29(39)40-18-13-35;1-30(2,31(32,33)34)27-9-7-26(8-10-27)25-5-3-23(4-6-25)20-36-15-16-37(21-24-11-13-35-14-12-24)28(22-36)19-29(39)40-18-17-38/h3*5-16,30H,4,17-24H2,1-3H3;5-16,29H,4,17-23H2,1-3H3;3-12,14-15,28H,13,16-22,35H2,1-2H3;3-14,28,38H,15-22H2,1-2H3.

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

2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;tris(2-ethoxyethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate);2-hydroxyethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate has a molecular weight of 3415.05 g/mol, XLogP of 35.72, 66 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;tris(2-ethoxyethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate);2-hydroxyethyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;propyl 2-[1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate is sourced from PubChem (CID 157471691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).