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

C38H46FNO8 — CID 70074280

IUPAC1-[(3S,4R,5R)-4-[4-[3-[(3-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol
SMILESCOc1c(F)cccc1COCCCOc1ccc([C@@H]2[C@@H](OCc3cc(OC)c4ccccc4c3)CNC[C@H]2OC(OC)C(C)O)cc1
InChIInChI=1S/C38H46FNO8/c1-25(41)38(44-4)48-35-22-40-21-34(47-23-26-19-28-9-5-6-11-31(28)33(20-26)42-2)36(35)27-13-15-30(16-14-27)46-18-8-17-45-24-29-10-7-12-32(39)37(29)43-3/h5-7,9-16,19-20,25,34-36,38,40-41H,8,17-18,21-24H2,1-4H3/t25?,34-,35+,36+,38?/m0/s1
InChIKeyZVWMBIYURHSPHH-AYHVBKMXSA-N
MW663.78 g/mol
LogP5.99
Rot. Bonds17

About 1-[(3S,4R,5R)-4-[4-[3-[(3-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-[(3-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol (PubChem CID 70074280) 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-[(3-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[(3S,4R,5R)-4-[4-[3-[(3-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol
PubChem CID70074280
Molecular FormulaC38H46FNO8
Molecular Weight663.78 g/mol
Exact Mass663.32
IUPAC Name1-[(3S,4R,5R)-4-[4-[3-[(3-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol
SMILESCOc1c(F)cccc1COCCCOc1ccc([C@@H]2[C@@H](OCc3cc(OC)c4ccccc4c3)CNC[C@H]2OC(OC)C(C)O)cc1
InChIInChI=1S/C38H46FNO8/c1-25(41)38(44-4)48-35-22-40-21-34(47-23-26-19-28-9-5-6-11-31(28)33(20-26)42-2)36(35)27-13-15-30(16-14-27)46-18-8-17-45-24-29-10-7-12-32(39)37(29)43-3/h5-7,9-16,19-20,25,34-36,38,40-41H,8,17-18,21-24H2,1-4H3/t25?,34-,35+,36+,38?/m0/s1
InChIKeyZVWMBIYURHSPHH-AYHVBKMXSA-N
XLogP5.99
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.78
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R,5R)-4-[4-[3-[(3-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-[(3-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol (CID 70074280) is 1-[(3S,4R,5R)-4-[4-[3-[(3-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-[(3-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-[(3-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol is COc1c(F)cccc1COCCCOc1ccc([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-[(3-fluoro-2-methoxyphenyl)methoxy]propoxy]phenyl]-5-[(4-methoxynaphthalen-2-yl)methoxy]piperidin-3-yl]oxy-1-methoxypropan-2-ol?
The InChIKey is ZVWMBIYURHSPHH-AYHVBKMXSA-N. The full InChI is InChI=1S/C38H46FNO8/c1-25(41)38(44-4)48-35-22-40-21-34(47-23-26-19-28-9-5-6-11-31(28)33(20-26)42-2)36(35)27-13-15-30(16-14-27)46-18-8-17-45-24-29-10-7-12-32(39)37(29)43-3/h5-7,9-16,19-20,25,34-36,38,40-41H,8,17-18,21-24H2,1-4H3/t25?,34-,35+,36+,38?/m0/s1.
What are the key properties of 1-[(3S,4R,5R)-4-[4-[3-[(3-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-[(3-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-[(3-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 70074280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).