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

C38H46FNO8 — CID 70072171

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

1-[(3S,4R,5R)-4-[4-[3-[(4-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol (PubChem CID 70072171) has the molecular formula C38H46FNO8 and a molecular weight of 663.78 g/mol. Its IUPAC name is 1-[(3S,4R,5R)-4-[4-[3-[(4-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[(3S,4R,5R)-4-[4-[3-[(4-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol
• PubChem CID: 70072171
• Molecular Formula: C38H46FNO8
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.32
• IUPAC Name: 1-[(3S,4R,5R)-4-[4-[3-[(4-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol
• SMILES: COc1cc(F)ccc1COCCCOc1ccc([C@@H]2[C@@H](OCc3cc(OC)c4ccccc4c3)CNC[C@H]2OC(OC)C(C)O)cc1
• InChI: InChI=1S/C38H46FNO8/c1-25(41)38(44-4)48-36-22-40-21-35(47-23-26-18-28-8-5-6-9-32(28)34(19-26)43-3)37(36)27-11-14-31(15-12-27)46-17-7-16-45-24-29-10-13-30(39)20-33(29)42-2/h5-6,8-15,18-20,25,35-38,40-41H,7,16-17,21-24H2,1-4H3/t25?,35-,36+,37+,38?/m0/s1
• InChIKey: HQWCATCWQYSPKP-WPGFLVSMSA-N
• XLogP: 5.99
• TPSA: 96.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	5.99
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R,5R)-4-[4-[3-[(4-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol?

The IUPAC name of 1-[(3S,4R,5R)-4-[4-[3-[(4-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol (CID 70072171) is 1-[(3S,4R,5R)-4-[4-[3-[(4-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol.

What is the SMILES notation for 1-[(3S,4R,5R)-4-[4-[3-[(4-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol?

The canonical SMILES for 1-[(3S,4R,5R)-4-[4-[3-[(4-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol is COc1cc(F)ccc1COCCCOc1ccc([C@@H]2[C@@H](OCc3cc(OC)c4ccccc4c3)CNC[C@H]2OC(OC)C(C)O)cc1.

What is the InChIKey of 1-[(3S,4R,5R)-4-[4-[3-[(4-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol?

The InChIKey is HQWCATCWQYSPKP-WPGFLVSMSA-N. The full InChI is InChI=1S/C38H46FNO8/c1-25(41)38(44-4)48-36-22-40-21-35(47-23-26-18-28-8-5-6-9-32(28)34(19-26)43-3)37(36)27-11-14-31(15-12-27)46-17-7-16-45-24-29-10-13-30(39)20-33(29)42-2/h5-6,8-15,18-20,25,35-38,40-41H,7,16-17,21-24H2,1-4H3/t25?,35-,36+,37+,38?/m0/s1.

What are the key properties of 1-[(3S,4R,5R)-4-[4-[3-[(4-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol?

1-[(3S,4R,5R)-4-[4-[3-[(4-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol has a molecular weight of 663.78 g/mol, XLogP of 5.99, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R,5R)-4-[4-[3-[(4-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol is sourced from PubChem (CID 70072171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).