2-[4-acetyloxy-2-chloro-5-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenoxy]ethyl 2,2,2-trifluoroacetate

C28H32Cl2F3N3O6 — CID 69172803

About 2-[4-acetyloxy-2-chloro-5-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenoxy]ethyl 2,2,2-trifluoroacetate

2-[4-acetyloxy-2-chloro-5-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenoxy]ethyl 2,2,2-trifluoroacetate (PubChem CID 69172803) has the molecular formula C28H32Cl2F3N3O6 and a molecular weight of 634.48 g/mol. Its IUPAC name is 2-[4-acetyloxy-2-chloro-5-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenoxy]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-[4-acetyloxy-2-chloro-5-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenoxy]ethyl 2,2,2-trifluoroacetate
• PubChem CID: 69172803
• Molecular Formula: C28H32Cl2F3N3O6
• Molecular Weight: 634.48 g/mol
• Exact Mass: 633.16
• IUPAC Name: 2-[4-acetyloxy-2-chloro-5-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenoxy]ethyl 2,2,2-trifluoroacetate
• SMILES: CC(=O)Oc1cc(Cl)c(OCCOC(=O)C(F)(F)F)cc1N1CC(O)C(NC2CCN(Cc3ccc(Cl)cc3)CC2)C1
• InChI: InChI=1S/C28H32Cl2F3N3O6/c1-17(37)42-26-12-21(30)25(40-10-11-41-27(39)28(31,32)33)13-23(26)36-15-22(24(38)16-36)34-20-6-8-35(9-7-20)14-18-2-4-19(29)5-3-18/h2-5,12-13,20,22,24,34,38H,6-11,14-16H2,1H3
• InChIKey: DTAROJGQLVFYKC-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 100.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.48
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-acetyloxy-2-chloro-5-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenoxy]ethyl 2,2,2-trifluoroacetate?

The IUPAC name of 2-[4-acetyloxy-2-chloro-5-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenoxy]ethyl 2,2,2-trifluoroacetate (CID 69172803) is 2-[4-acetyloxy-2-chloro-5-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenoxy]ethyl 2,2,2-trifluoroacetate.

What is the SMILES notation for 2-[4-acetyloxy-2-chloro-5-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenoxy]ethyl 2,2,2-trifluoroacetate?

The canonical SMILES for 2-[4-acetyloxy-2-chloro-5-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenoxy]ethyl 2,2,2-trifluoroacetate is CC(=O)Oc1cc(Cl)c(OCCOC(=O)C(F)(F)F)cc1N1CC(O)C(NC2CCN(Cc3ccc(Cl)cc3)CC2)C1.

What is the InChIKey of 2-[4-acetyloxy-2-chloro-5-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenoxy]ethyl 2,2,2-trifluoroacetate?

The InChIKey is DTAROJGQLVFYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2F3N3O6/c1-17(37)42-26-12-21(30)25(40-10-11-41-27(39)28(31,32)33)13-23(26)36-15-22(24(38)16-36)34-20-6-8-35(9-7-20)14-18-2-4-19(29)5-3-18/h2-5,12-13,20,22,24,34,38H,6-11,14-16H2,1H3.

What are the key properties of 2-[4-acetyloxy-2-chloro-5-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenoxy]ethyl 2,2,2-trifluoroacetate?

2-[4-acetyloxy-2-chloro-5-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenoxy]ethyl 2,2,2-trifluoroacetate has a molecular weight of 634.48 g/mol, XLogP of 4.21, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-acetyloxy-2-chloro-5-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]phenoxy]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 69172803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).