(1S)-1-[2-(4-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol

C24H32FNO3 — CID 67191338

IUPAC(1S)-1-[2-(4-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
SMILESCOCCCC[C@@](O)(c1ccccc1Oc1ccc(F)cc1C)C1CCCNC1
InChIInChI=1S/C24H32FNO3/c1-18-16-20(25)11-12-22(18)29-23-10-4-3-9-21(23)24(27,13-5-6-15-28-2)19-8-7-14-26-17-19/h3-4,9-12,16,19,26-27H,5-8,13-15,17H2,1-2H3/t19?,24-/m0/s1
InChIKeyJWJXTJSYXNVZAK-WIIYFNMSSA-N
MW401.52 g/mol
LogP4.93
Rot. Bonds9

About (1S)-1-[2-(4-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol

(1S)-1-[2-(4-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol (PubChem CID 67191338) has the molecular formula C24H32FNO3 and a molecular weight of 401.52 g/mol. Its IUPAC name is (1S)-1-[2-(4-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol.

Molecular Properties

Compound Name(1S)-1-[2-(4-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
PubChem CID67191338
Molecular FormulaC24H32FNO3
Molecular Weight401.52 g/mol
Exact Mass401.24
IUPAC Name(1S)-1-[2-(4-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
SMILESCOCCCC[C@@](O)(c1ccccc1Oc1ccc(F)cc1C)C1CCCNC1
InChIInChI=1S/C24H32FNO3/c1-18-16-20(25)11-12-22(18)29-23-10-4-3-9-21(23)24(27,13-5-6-15-28-2)19-8-7-14-26-17-19/h3-4,9-12,16,19,26-27H,5-8,13-15,17H2,1-2H3/t19?,24-/m0/s1
InChIKeyJWJXTJSYXNVZAK-WIIYFNMSSA-N
XLogP4.93
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[2-(5-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol;(1S)-1-[3-fluoro-2-(4-methylphenoxy)phenyl]-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 162119825
(1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 67190101
(1S)-1-(2-fluoro-3-methylphenyl)-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67193967
1-[2-(2-cyclopropylethoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67194013
1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 68849093
(1R)-1-[2-(2,2-dimethylpropoxy)phenyl]-5-methoxy-1-[(3S)-piperidin-3-yl]pentan-1-ol
CID 68992484
(1S)-5-methoxy-1-[3-methyl-2-(2-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol;(1S)-5-methoxy-1-[5-methyl-2-(4-methylphenoxy)phenyl]-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 162263119
(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67191148
(1S)-1-[2-(2-chlorophenyl)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 141142747
(1S)-1-(1-benzothiophen-2-yl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 59382913
(1S)-5-methoxy-1-[(3R)-piperidin-3-yl]-1-[2-[3-(trifluoromethyl)phenyl]phenyl]pentan-1-ol
CID 71163984
(1S)-1-(3-ethylphenyl)-5-methoxy-1-[(3R)-piperidin-3-yl]pentan-1-ol
CID 67188318

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[2-(4-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol?
The IUPAC name of (1S)-1-[2-(4-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol (CID 67191338) is (1S)-1-[2-(4-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol.
What is the SMILES notation for (1S)-1-[2-(4-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol?
The canonical SMILES for (1S)-1-[2-(4-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol is COCCCC[C@@](O)(c1ccccc1Oc1ccc(F)cc1C)C1CCCNC1.
What is the InChIKey of (1S)-1-[2-(4-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol?
The InChIKey is JWJXTJSYXNVZAK-WIIYFNMSSA-N. The full InChI is InChI=1S/C24H32FNO3/c1-18-16-20(25)11-12-22(18)29-23-10-4-3-9-21(23)24(27,13-5-6-15-28-2)19-8-7-14-26-17-19/h3-4,9-12,16,19,26-27H,5-8,13-15,17H2,1-2H3/t19?,24-/m0/s1.
What are the key properties of (1S)-1-[2-(4-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol?
(1S)-1-[2-(4-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol has a molecular weight of 401.52 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[2-(4-fluoro-2-methylphenoxy)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol is sourced from PubChem (CID 67191338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).