1-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone

C27H36FNO4 — CID 145491038

IUPAC1-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
SMILESCOCCCC[C@@](O)(c1cccc(F)c1-c1cc(C)cc(OC)c1)[C@@H]1CCCN(C(C)=O)C1
InChIInChI=1S/C27H36FNO4/c1-19-15-21(17-23(16-19)33-4)26-24(10-7-11-25(26)28)27(31,12-5-6-14-32-3)22-9-8-13-29(18-22)20(2)30/h7,10-11,15-17,22,31H,5-6,8-9,12-14,18H2,1-4H3/t22-,27+/m1/s1
InChIKeyIPZLBFVHKCSTPG-AMGIVPHBSA-N
MW457.59 g/mol
LogP5.07
Rot. Bonds9

About 1-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone

1-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone (PubChem CID 145491038) has the molecular formula C27H36FNO4 and a molecular weight of 457.59 g/mol. Its IUPAC name is 1-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
PubChem CID145491038
Molecular FormulaC27H36FNO4
Molecular Weight457.59 g/mol
Exact Mass457.26
IUPAC Name1-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
SMILESCOCCCC[C@@](O)(c1cccc(F)c1-c1cc(C)cc(OC)c1)[C@@H]1CCCN(C(C)=O)C1
InChIInChI=1S/C27H36FNO4/c1-19-15-21(17-23(16-19)33-4)26-24(10-7-11-25(26)28)27(31,12-5-6-14-32-3)22-9-8-13-29(18-22)20(2)30/h7,10-11,15-17,22,31H,5-6,8-9,12-14,18H2,1-4H3/t22-,27+/m1/s1
InChIKeyIPZLBFVHKCSTPG-AMGIVPHBSA-N
XLogP5.07
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.59
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-[1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidine-1-carbaldehyde
CID 143558324
[(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
[3-[(1R)-1-[2-[3-ethoxy-5-(trifluoromethyl)phenyl]-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-(1-hydroxycyclopentyl)methanone
CID 69095738
[(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
[4-(aminomethyl)phenyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 25095044
[(3R,4S)-3-amino-4-hydroxycyclopentyl]-[(2R)-2-[(1R)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]morpholin-4-yl]methanone
CID 25057973
1-[2-(3-ethylphenyl)-3-fluorophenyl]-5-methoxy-1-(1-methylpiperidin-3-yl)pentan-1-ol
CID 143558326
(3R)-3-[(1S)-1-[2-(3-chlorophenyl)-3-fluorophenyl]-1-hydroxy-5-methoxypentyl]-N-[1-cyclopentyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67192085
1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
CID 145491031
methyl N-[(4S)-4-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
CID 71164134
3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 143215292
(1S)-1-[3-fluoro-2-(3-methylphenyl)phenyl]-5-methoxy-1-piperidin-3-ylpentan-1-ol
CID 67191148

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone (CID 145491038) is 1-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone is COCCCC[C@@](O)(c1cccc(F)c1-c1cc(C)cc(OC)c1)[C@@H]1CCCN(C(C)=O)C1.
What is the InChIKey of 1-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone?
The InChIKey is IPZLBFVHKCSTPG-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H36FNO4/c1-19-15-21(17-23(16-19)33-4)26-24(10-7-11-25(26)28)27(31,12-5-6-14-32-3)22-9-8-13-29(18-22)20(2)30/h7,10-11,15-17,22,31H,5-6,8-9,12-14,18H2,1-4H3/t22-,27+/m1/s1.
What are the key properties of 1-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone?
1-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone has a molecular weight of 457.59 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[(1S)-1-[3-fluoro-2-(3-methoxy-5-methylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 145491038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).