2-ethoxyethyl (2R)-4-[[3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate

C32H38F3N3O4 — CID 160583053

About 2-ethoxyethyl (2R)-4-[[3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate

2-ethoxyethyl (2R)-4-[[3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate (PubChem CID 160583053) has the molecular formula C32H38F3N3O4 and a molecular weight of 585.67 g/mol. Its IUPAC name is 2-ethoxyethyl (2R)-4-[[3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate.

Molecular Properties

• Compound Name: 2-ethoxyethyl (2R)-4-[[3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate
• PubChem CID: 160583053
• Molecular Formula: C32H38F3N3O4
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.28
• IUPAC Name: 2-ethoxyethyl (2R)-4-[[3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate
• SMILES: CCOCCOC(=O)[C@H]1CN(Cc2ccc(-c3ccc(C(C)(O)C(F)(F)F)cc3)c(C)c2)CCN1Cc1ccncc1
• InChI: InChI=1S/C32H38F3N3O4/c1-4-41-17-18-42-30(39)29-22-37(15-16-38(29)21-24-11-13-36-14-12-24)20-25-5-10-28(23(2)19-25)26-6-8-27(9-7-26)31(3,40)32(33,34)35/h5-14,19,29,40H,4,15-18,20-22H2,1-3H3/t29-,31?/m1/s1
• InChIKey: RCANRHUKXLPSGQ-FDOABKJOSA-N
• XLogP: 5.09
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl (2R)-4-[[3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate?

The IUPAC name of 2-ethoxyethyl (2R)-4-[[3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate (CID 160583053) is 2-ethoxyethyl (2R)-4-[[3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate.

What is the SMILES notation for 2-ethoxyethyl (2R)-4-[[3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate?

The canonical SMILES for 2-ethoxyethyl (2R)-4-[[3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate is CCOCCOC(=O)[C@H]1CN(Cc2ccc(-c3ccc(C(C)(O)C(F)(F)F)cc3)c(C)c2)CCN1Cc1ccncc1.

What is the InChIKey of 2-ethoxyethyl (2R)-4-[[3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate?

The InChIKey is RCANRHUKXLPSGQ-FDOABKJOSA-N. The full InChI is InChI=1S/C32H38F3N3O4/c1-4-41-17-18-42-30(39)29-22-37(15-16-38(29)21-24-11-13-36-14-12-24)20-25-5-10-28(23(2)19-25)26-6-8-27(9-7-26)31(3,40)32(33,34)35/h5-14,19,29,40H,4,15-18,20-22H2,1-3H3/t29-,31?/m1/s1.

What are the key properties of 2-ethoxyethyl (2R)-4-[[3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate?

2-ethoxyethyl (2R)-4-[[3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate has a molecular weight of 585.67 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxyethyl (2R)-4-[[3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]phenyl]methyl]-1-(pyridin-4-ylmethyl)piperazine-2-carboxylate is sourced from PubChem (CID 160583053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).