2-[[5-chloro-4-[[2-chloro-3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(2,2-difluorocyclopropyl)methoxy]phenyl]methylamino]propane-1,3-diol

C35H42Cl2F2N2O6 — CID 129019723

About 2-[[5-chloro-4-[[2-chloro-3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(2,2-difluorocyclopropyl)methoxy]phenyl]methylamino]propane-1,3-diol

2-[[5-chloro-4-[[2-chloro-3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(2,2-difluorocyclopropyl)methoxy]phenyl]methylamino]propane-1,3-diol (PubChem CID 129019723) has the molecular formula C35H42Cl2F2N2O6 and a molecular weight of 695.63 g/mol. Its IUPAC name is 2-[[5-chloro-4-[[2-chloro-3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(2,2-difluorocyclopropyl)methoxy]phenyl]methylamino]propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[5-chloro-4-[[2-chloro-3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(2,2-difluorocyclopropyl)methoxy]phenyl]methylamino]propane-1,3-diol
• PubChem CID: 129019723
• Molecular Formula: C35H42Cl2F2N2O6
• Molecular Weight: 695.63 g/mol
• Exact Mass: 694.24
• IUPAC Name: 2-[[5-chloro-4-[[2-chloro-3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(2,2-difluorocyclopropyl)methoxy]phenyl]methylamino]propane-1,3-diol
• SMILES: Cc1c(OCCCN2CC[C@@H](O)C2)cccc1-c1cccc(COc2cc(OCC3CC3(F)F)c(CNC(CO)CO)cc2Cl)c1Cl
• InChI: InChI=1S/C35H42Cl2F2N2O6/c1-22-28(6-3-8-31(22)45-12-4-10-41-11-9-27(44)17-41)29-7-2-5-23(34(29)37)20-46-33-14-32(47-21-25-15-35(25,38)39)24(13-30(33)36)16-40-26(18-42)19-43/h2-3,5-8,13-14,25-27,40,42-44H,4,9-12,15-21H2,1H3/t25?,27-/m1/s1
• InChIKey: AWDIPFSMQIOMLK-ZCJYOONXSA-N
• XLogP: 5.86
• TPSA: 103.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.63
LogP ≤ 5	5.86
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-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(2,2-difluorocyclopropyl)methoxy]phenyl]methylamino]propane-1,3-diol?

The IUPAC name of 2-[[5-chloro-4-[[2-chloro-3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(2,2-difluorocyclopropyl)methoxy]phenyl]methylamino]propane-1,3-diol (CID 129019723) is 2-[[5-chloro-4-[[2-chloro-3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(2,2-difluorocyclopropyl)methoxy]phenyl]methylamino]propane-1,3-diol.

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

The canonical SMILES for 2-[[5-chloro-4-[[2-chloro-3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(2,2-difluorocyclopropyl)methoxy]phenyl]methylamino]propane-1,3-diol is Cc1c(OCCCN2CC[C@@H](O)C2)cccc1-c1cccc(COc2cc(OCC3CC3(F)F)c(CNC(CO)CO)cc2Cl)c1Cl.

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

The InChIKey is AWDIPFSMQIOMLK-ZCJYOONXSA-N. The full InChI is InChI=1S/C35H42Cl2F2N2O6/c1-22-28(6-3-8-31(22)45-12-4-10-41-11-9-27(44)17-41)29-7-2-5-23(34(29)37)20-46-33-14-32(47-21-25-15-35(25,38)39)24(13-30(33)36)16-40-26(18-42)19-43/h2-3,5-8,13-14,25-27,40,42-44H,4,9-12,15-21H2,1H3/t25?,27-/m1/s1.

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

2-[[5-chloro-4-[[2-chloro-3-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(2,2-difluorocyclopropyl)methoxy]phenyl]methylamino]propane-1,3-diol has a molecular weight of 695.63 g/mol, XLogP of 5.86, 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-[3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]-2-methylphenyl]phenyl]methoxy]-2-[(2,2-difluorocyclopropyl)methoxy]phenyl]methylamino]propane-1,3-diol is sourced from PubChem (CID 129019723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).