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

C159H190F15N17O13 — CID 157098323

About 2-aminoethyl 2-[(2S)-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-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2R)-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-[(2R)-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-[(2S)-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-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2R)-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-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate (PubChem CID 157098323) has the molecular formula C159H190F15N17O13 and a molecular weight of 2832.34 g/mol. Its IUPAC name is 2-aminoethyl 2-[(2S)-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-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2R)-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-[(2R)-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-[(2S)-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-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2R)-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-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate
• PubChem CID: 157098323
• Molecular Formula: C159H190F15N17O13
• Molecular Weight: 2832.34 g/mol
• Exact Mass: 2830.45
• IUPAC Name: 2-aminoethyl 2-[(2S)-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-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2R)-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-[(2R)-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@@H](CC(=O)OCCN)C3)cc2)cc1)C(F)(F)F.CC(C)(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)[C@H](CC(=O)OCCN)C3)cc2)cc1)C(F)(F)F.CC(C)(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)[C@H](CC(=O)OCCO)C3)cc2)cc1)C(F)(F)F.CCOCCOC(=O)C[C@@H]1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.CCOCCOC(=O)C[C@H]1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
• InChI: InChI=1S/2C33H40F3N3O3.2C31H37F3N4O2.C31H36F3N3O3/c2*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;2*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/h2*5-16,30H,4,17-24H2,1-3H3;2*3-12,14-15,28H,13,16-22,35H2,1-2H3;3-14,28,38H,15-22H2,1-2H3/t2*30-;3*28-/m10101/s1
• InChIKey: AFLVKXJGRJGHFY-FOONHYDQSA-N
• XLogP: 28.02
• TPSA: 319.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 54
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2832.34
LogP ≤ 5	28.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

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-[(2S)-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-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2R)-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-[(2R)-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-[(2S)-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-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2R)-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-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate (CID 157098323) is 2-aminoethyl 2-[(2S)-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-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2R)-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-[(2R)-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-[(2S)-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-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2R)-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-[(2R)-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-[(2S)-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-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2R)-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-[(2R)-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@@H](CC(=O)OCCN)C3)cc2)cc1)C(F)(F)F.CC(C)(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)[C@H](CC(=O)OCCN)C3)cc2)cc1)C(F)(F)F.CC(C)(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)[C@H](CC(=O)OCCO)C3)cc2)cc1)C(F)(F)F.CCOCCOC(=O)C[C@@H]1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.CCOCCOC(=O)C[C@H]1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.

What is the InChIKey of 2-aminoethyl 2-[(2S)-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-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2R)-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-[(2R)-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 AFLVKXJGRJGHFY-FOONHYDQSA-N. The full InChI is InChI=1S/2C33H40F3N3O3.2C31H37F3N4O2.C31H36F3N3O3/c2*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;2*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/h2*5-16,30H,4,17-24H2,1-3H3;2*3-12,14-15,28H,13,16-22,35H2,1-2H3;3-14,28,38H,15-22H2,1-2H3/t2*30-;3*28-/m10101/s1.

What are the key properties of 2-aminoethyl 2-[(2S)-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-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2R)-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-[(2R)-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-[(2S)-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-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2R)-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-[(2R)-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 2832.34 g/mol, XLogP of 28.02, 54 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoethyl 2-[(2S)-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-[(2R)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2S)-1-(pyridin-4-ylmethyl)-4-[[4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]phenyl]methyl]piperazin-2-yl]acetate;2-ethoxyethyl 2-[(2R)-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-[(2R)-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 157098323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).