2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-(3,3,3-trifluoropropoxy)phenyl]methylamino]-2-methylpropane-1,3-diol

C₃₄H₄₀Cl₃F₃N₂O₆ — CID 129020556

About 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-(3,3,3-trifluoropropoxy)phenyl]methylamino]-2-methylpropane-1,3-diol

2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-(3,3,3-trifluoropropoxy)phenyl]methylamino]-2-methylpropane-1,3-diol (PubChem CID 129020556) has the molecular formula C₃₄H₄₀Cl₃F₃N₂O₆ and a molecular weight of 736.06 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-(3,3,3-trifluoropropoxy)phenyl]methylamino]-2-methylpropane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-(3,3,3-trifluoropropoxy)phenyl]methylamino]-2-methylpropane-1,3-diol
• PubChem CID: 129020556
• Molecular Formula: C₃₄H₄₀Cl₃F₃N₂O₆
• Molecular Weight: 736.06 g/mol
• Exact Mass: 734.19
• IUPAC Name: 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-(3,3,3-trifluoropropoxy)phenyl]methylamino]-2-methylpropane-1,3-diol
• SMILES: CC(CO)(CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)C4)c3Cl)c2Cl)cc1OCCC(F)(F)F
• InChI: InChI=1S/C34H40Cl3F3N2O6/c1-33(20-43,21-44)41-17-23-15-27(35)30(16-29(23)47-14-10-34(38,39)40)48-19-22-5-2-6-25(31(22)36)26-7-3-8-28(32(26)37)46-13-4-11-42-12-9-24(45)18-42/h2-3,5-8,15-16,24,41,43-45H,4,9-14,17-21H2,1H3
• InChIKey: YCLBPPGJUNNQFI-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 103.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.06
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-(3,3,3-trifluoropropoxy)phenyl]methylamino]-2-methylpropane-1,3-diol?

The IUPAC name of 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-(3,3,3-trifluoropropoxy)phenyl]methylamino]-2-methylpropane-1,3-diol (CID 129020556) is 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-(3,3,3-trifluoropropoxy)phenyl]methylamino]-2-methylpropane-1,3-diol.

What is the SMILES notation for 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-(3,3,3-trifluoropropoxy)phenyl]methylamino]-2-methylpropane-1,3-diol?

The canonical SMILES for 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-(3,3,3-trifluoropropoxy)phenyl]methylamino]-2-methylpropane-1,3-diol is CC(CO)(CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)C4)c3Cl)c2Cl)cc1OCCC(F)(F)F.

What is the InChIKey of 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-(3,3,3-trifluoropropoxy)phenyl]methylamino]-2-methylpropane-1,3-diol?

The InChIKey is YCLBPPGJUNNQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40Cl3F3N2O6/c1-33(20-43,21-44)41-17-23-15-27(35)30(16-29(23)47-14-10-34(38,39)40)48-19-22-5-2-6-25(31(22)36)26-7-3-8-28(32(26)37)46-13-4-11-42-12-9-24(45)18-42/h2-3,5-8,15-16,24,41,43-45H,4,9-14,17-21H2,1H3.

What are the key properties of 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-(3,3,3-trifluoropropoxy)phenyl]methylamino]-2-methylpropane-1,3-diol?

2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-(3,3,3-trifluoropropoxy)phenyl]methylamino]-2-methylpropane-1,3-diol has a molecular weight of 736.06 g/mol, XLogP of 6.89, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-chloro-4-[[2-chloro-3-[2-chloro-3-[3-(3-hydroxypyrrolidin-1-yl)propoxy]phenyl]phenyl]methoxy]-2-(3,3,3-trifluoropropoxy)phenyl]methylamino]-2-methylpropane-1,3-diol is sourced from PubChem (CID 129020556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129020556 — identifiers, structure, computed properties (public domain)

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