2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate

C33H37F6N3O4 — CID 134465442

About 2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate

2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate (PubChem CID 134465442) has the molecular formula C33H37F6N3O4 and a molecular weight of 653.66 g/mol. Its IUPAC name is 2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate.

Molecular Properties

• Compound Name: 2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
• PubChem CID: 134465442
• Molecular Formula: C33H37F6N3O4
• Molecular Weight: 653.66 g/mol
• Exact Mass: 653.27
• IUPAC Name: 2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate
• SMILES: CCOCCOC(=O)CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(C)c2)CCN1Cc1ccncc1
• InChI: InChI=1S/C33H37F6N3O4/c1-3-45-16-17-46-30(43)19-28-22-41(14-15-42(28)21-24-10-12-40-13-11-24)20-25-4-9-29(23(2)18-25)26-5-7-27(8-6-26)31(44,32(34,35)36)33(37,38)39/h4-13,18,28,44H,3,14-17,19-22H2,1-2H3
• InChIKey: ICZILNPDEZWIPF-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 75.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.66
LogP ≤ 5	6.03
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 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate?

The IUPAC name of 2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate (CID 134465442) is 2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate.

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

The canonical SMILES for 2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate is CCOCCOC(=O)CC1CN(Cc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(C)c2)CCN1Cc1ccncc1.

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

The InChIKey is ICZILNPDEZWIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F6N3O4/c1-3-45-16-17-46-30(43)19-28-22-41(14-15-42(28)21-24-10-12-40-13-11-24)20-25-4-9-29(23(2)18-25)26-5-7-27(8-6-26)31(44,32(34,35)36)33(37,38)39/h4-13,18,28,44H,3,14-17,19-22H2,1-2H3.

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

2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate has a molecular weight of 653.66 g/mol, XLogP of 6.03, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxyethyl 2-[4-[[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methylphenyl]methyl]-1-(pyridin-4-ylmethyl)piperazin-2-yl]acetate is sourced from PubChem (CID 134465442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).