[2-[5-chloro-2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetyl] 2,2,2-trifluoroacetate

C28H30Cl2F5N3O5 — CID 87722396

About [2-[5-chloro-2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetyl] 2,2,2-trifluoroacetate

[2-[5-chloro-2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetyl] 2,2,2-trifluoroacetate (PubChem CID 87722396) has the molecular formula C28H30Cl2F5N3O5 and a molecular weight of 654.46 g/mol. Its IUPAC name is [2-[5-chloro-2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [2-[5-chloro-2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetyl] 2,2,2-trifluoroacetate
• PubChem CID: 87722396
• Molecular Formula: C28H30Cl2F5N3O5
• Molecular Weight: 654.46 g/mol
• Exact Mass: 653.15
• IUPAC Name: [2-[5-chloro-2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetyl] 2,2,2-trifluoroacetate
• SMILES: O=C(Cc1cc(Cl)c(OCC(F)F)cc1N1CC(O)C(NC2CCN(Cc3ccc(Cl)cc3)CC2)C1)OC(=O)C(F)(F)F
• InChI: InChI=1S/C28H30Cl2F5N3O5/c29-18-3-1-16(2-4-18)12-37-7-5-19(6-8-37)36-21-13-38(14-23(21)39)22-11-24(42-15-25(31)32)20(30)9-17(22)10-26(40)43-27(41)28(33,34)35/h1-4,9,11,19,21,23,25,36,39H,5-8,10,12-15H2
• InChIKey: OTYYEHUWXXWSNB-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.46
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[5-chloro-2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetyl] 2,2,2-trifluoroacetate (CID 87722396) is [2-[5-chloro-2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetyl] 2,2,2-trifluoroacetate.

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

The canonical SMILES for [2-[5-chloro-2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetyl] 2,2,2-trifluoroacetate is O=C(Cc1cc(Cl)c(OCC(F)F)cc1N1CC(O)C(NC2CCN(Cc3ccc(Cl)cc3)CC2)C1)OC(=O)C(F)(F)F.

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

The InChIKey is OTYYEHUWXXWSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2F5N3O5/c29-18-3-1-16(2-4-18)12-37-7-5-19(6-8-37)36-21-13-38(14-23(21)39)22-11-24(42-15-25(31)32)20(30)9-17(22)10-26(40)43-27(41)28(33,34)35/h1-4,9,11,19,21,23,25,36,39H,5-8,10,12-15H2.

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

[2-[5-chloro-2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 654.46 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-chloro-2-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2,2-difluoroethoxy)phenyl]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87722396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).