(2R)-1-[(3R,4R,5R)-4-[4-[3-[(3,5-difluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-3-methoxypropan-2-ol

C38H45F2NO8 — CID 67220061

IUPAC(2R)-1-[(3R,4R,5R)-4-[4-[3-[(3,5-difluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)CO[C@H]1CNC[C@H](OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2cc(F)cc(F)c2OC)cc1
InChIInChI=1S/C38H45F2NO8/c1-43-23-30(42)24-49-36-20-41-19-35(48-21-25-15-27-7-4-5-8-32(27)34(16-25)44-2)37(36)26-9-11-31(12-10-26)47-14-6-13-46-22-28-17-29(39)18-33(40)38(28)45-3/h4-5,7-12,15-18,30,35-37,41-42H,6,13-14,19-24H2,1-3H3/t30-,35+,36+,37-/m1/s1
InChIKeyHMLXZGQNBOFDAG-WGKBJPKESA-N
MW681.77 g/mol
LogP5.79
Rot. Bonds18

About (2R)-1-[(3R,4R,5R)-4-[4-[3-[(3,5-difluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-3-methoxypropan-2-ol

(2R)-1-[(3R,4R,5R)-4-[4-[3-[(3,5-difluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-3-methoxypropan-2-ol (PubChem CID 67220061) has the molecular formula C38H45F2NO8 and a molecular weight of 681.77 g/mol. Its IUPAC name is (2R)-1-[(3R,4R,5R)-4-[4-[3-[(3,5-difluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-3-methoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(3R,4R,5R)-4-[4-[3-[(3,5-difluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-3-methoxypropan-2-ol
PubChem CID67220061
Molecular FormulaC38H45F2NO8
Molecular Weight681.77 g/mol
Exact Mass681.31
IUPAC Name(2R)-1-[(3R,4R,5R)-4-[4-[3-[(3,5-difluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-3-methoxypropan-2-ol
SMILESCOC[C@@H](O)CO[C@H]1CNC[C@H](OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2cc(F)cc(F)c2OC)cc1
InChIInChI=1S/C38H45F2NO8/c1-43-23-30(42)24-49-36-20-41-19-35(48-21-25-15-27-7-4-5-8-32(27)34(16-25)44-2)37(36)26-9-11-31(12-10-26)47-14-6-13-46-22-28-17-29(39)18-33(40)38(28)45-3/h4-5,7-12,15-18,30,35-37,41-42H,6,13-14,19-24H2,1-3H3/t30-,35+,36+,37-/m1/s1
InChIKeyHMLXZGQNBOFDAG-WGKBJPKESA-N
XLogP5.79
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.77
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-1-[(3R,4R,5R)-4-[4-[3-[(3,5-difluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-3-methoxypropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3R,4R,5R)-4-[4-[3-[(3,5-difluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-3-methoxypropan-2-ol?
The IUPAC name of (2R)-1-[(3R,4R,5R)-4-[4-[3-[(3,5-difluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-3-methoxypropan-2-ol (CID 67220061) is (2R)-1-[(3R,4R,5R)-4-[4-[3-[(3,5-difluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-3-methoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[(3R,4R,5R)-4-[4-[3-[(3,5-difluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-3-methoxypropan-2-ol?
The canonical SMILES for (2R)-1-[(3R,4R,5R)-4-[4-[3-[(3,5-difluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-3-methoxypropan-2-ol is COC[C@@H](O)CO[C@H]1CNC[C@H](OCc2cc(OC)c3ccccc3c2)[C@H]1c1ccc(OCCCOCc2cc(F)cc(F)c2OC)cc1.
What is the InChIKey of (2R)-1-[(3R,4R,5R)-4-[4-[3-[(3,5-difluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-3-methoxypropan-2-ol?
The InChIKey is HMLXZGQNBOFDAG-WGKBJPKESA-N. The full InChI is InChI=1S/C38H45F2NO8/c1-43-23-30(42)24-49-36-20-41-19-35(48-21-25-15-27-7-4-5-8-32(27)34(16-25)44-2)37(36)26-9-11-31(12-10-26)47-14-6-13-46-22-28-17-29(39)18-33(40)38(28)45-3/h4-5,7-12,15-18,30,35-37,41-42H,6,13-14,19-24H2,1-3H3/t30-,35+,36+,37-/m1/s1.
What are the key properties of (2R)-1-[(3R,4R,5R)-4-[4-[3-[(3,5-difluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-3-methoxypropan-2-ol?
(2R)-1-[(3R,4R,5R)-4-[4-[3-[(3,5-difluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-3-methoxypropan-2-ol has a molecular weight of 681.77 g/mol, XLogP of 5.79, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3R,4R,5R)-4-[4-[3-[(3,5-difluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-3-methoxypropan-2-ol is sourced from PubChem (CID 67220061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).