1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol

C26H36FNO2 — CID 143558326

IUPAC1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCCOC)C2CCCN(C)C2)c1
InChIInChI=1S/C26H36FNO2/c1-4-20-10-7-11-21(18-20)25-23(13-8-14-24(25)27)26(29,15-5-6-17-30-3)22-12-9-16-28(2)19-22/h7-8,10-11,13-14,18,22,29H,4-6,9,12,15-17,19H2,1-3H3
InChIKeyKHQLTHVUSKQGNR-UHFFFAOYSA-N
MW413.58 g/mol
LogP5.40
Rot. Bonds9

About 1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol

1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol (PubChem CID 143558326) has the molecular formula C26H36FNO2 and a molecular weight of 413.58 g/mol. Its IUPAC name is 1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol.

Molecular Properties

Compound Name1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol
PubChem CID143558326
Molecular FormulaC26H36FNO2
Molecular Weight413.58 g/mol
Exact Mass413.27
IUPAC Name1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol
SMILESCCc1cccc(-c2c(F)cccc2C(O)(CCCCOC)C2CCCN(C)C2)c1
InChIInChI=1S/C26H36FNO2/c1-4-20-10-7-11-21(18-20)25-23(13-8-14-24(25)27)26(29,15-5-6-17-30-3)22-12-9-16-28(2)19-22/h7-8,10-11,13-14,18,22,29H,4-6,9,12,15-17,19H2,1-3H3
InChIKeyKHQLTHVUSKQGNR-UHFFFAOYSA-N
XLogP5.40
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one
CID 173110370
(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67191148
[(1R,2R)-2-amino-2-methylcyclopropyl]-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 71164117
[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[3-fluoro-2-(3-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68992099
[(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone
CID 59333007
1-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
CID 145491038
ethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
CID 143558324
[4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone
CID 173145113
methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate
CID 24758365
1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone
CID 173145101
[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate
CID 68723721
methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate
CID 24758129

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol?
The IUPAC name of 1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol (CID 143558326) is 1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol.
What is the SMILES notation for 1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol?
The canonical SMILES for 1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol is CCc1cccc(-c2c(F)cccc2C(O)(CCCCOC)C2CCCN(C)C2)c1.
What is the InChIKey of 1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol?
The InChIKey is KHQLTHVUSKQGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FNO2/c1-4-20-10-7-11-21(18-20)25-23(13-8-14-24(25)27)26(29,15-5-6-17-30-3)22-12-9-16-28(2)19-22/h7-8,10-11,13-14,18,22,29H,4-6,9,12,15-17,19H2,1-3H3.
What are the key properties of 1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol?
1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol has a molecular weight of 413.58 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol is sourced from PubChem (CID 143558326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).