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

C33H40F3N3O3 — CID 157098327

About 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-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 (PubChem CID 157098327) has the molecular formula C33H40F3N3O3 and a molecular weight of 583.70 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157098327
• Molecular Formula: C33H40F3N3O3
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.30
• IUPAC Name: 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
• SMILES: CCOCCOC(=O)C[C@@H]1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1
• InChI: InChI=1S/C33H40F3N3O3/c1-4-41-19-20-42-31(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/h5-16,30H,4,17-24H2,1-3H3/t30-/m1/s1
• InChIKey: QIBDRVJJACWOJB-SSEXGKCCSA-N
• XLogP: 6.24
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.70
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 157098327) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOCCOC(=O)C[C@@H]1CN(Cc2ccc(-c3ccc(C(C)(C)C(F)(F)F)cc3)cc2)CCN1Cc1ccncc1.

What is the InChIKey of 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?

The InChIKey is QIBDRVJJACWOJB-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H40F3N3O3/c1-4-41-19-20-42-31(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/h5-16,30H,4,17-24H2,1-3H3/t30-/m1/s1.

What are the key properties of 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-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 has a molecular weight of 583.70 g/mol, XLogP of 6.24, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157098327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).