[(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone

C29H39FN2O4 — CID 68993332

IUPAC[(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
SMILESCOCCCC[C@@](O)(c1ccccc1Oc1cccc(F)c1)C1CCCN(C(=O)[C@@H]2CC[C@H](N)C2)C1
InChIInChI=1S/C29H39FN2O4/c1-35-17-5-4-15-29(34,22-8-7-16-32(20-22)28(33)21-13-14-24(31)18-21)26-11-2-3-12-27(26)36-25-10-6-9-23(30)19-25/h2-3,6,9-12,19,21-22,24,34H,4-5,7-8,13-18,20,31H2,1H3/t21-,22?,24+,29+/m1/s1
InChIKeyVEVYSBXLUMNPSG-KGNUTXQNSA-N
MW498.64 g/mol
LogP4.99
Rot. Bonds10

About [(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone

[(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (PubChem CID 68993332) has the molecular formula C29H39FN2O4 and a molecular weight of 498.64 g/mol. Its IUPAC name is [(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
PubChem CID68993332
Molecular FormulaC29H39FN2O4
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Name[(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
SMILESCOCCCC[C@@](O)(c1ccccc1Oc1cccc(F)c1)C1CCCN(C(=O)[C@@H]2CC[C@H](N)C2)C1
InChIInChI=1S/C29H39FN2O4/c1-35-17-5-4-15-29(34,22-8-7-16-32(20-22)28(33)21-13-14-24(31)18-21)26-11-2-3-12-27(26)36-25-10-6-9-23(30)19-25/h2-3,6,9-12,19,21-22,24,34H,4-5,7-8,13-18,20,31H2,1H3/t21-,22?,24+,29+/m1/s1
InChIKeyVEVYSBXLUMNPSG-KGNUTXQNSA-N
XLogP4.99
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone
CID 56679709
(3-aminopyrrolidin-1-yl)-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68990091
[(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68991421
(3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
CID 68991703
tert-butyl N-[(1S,3R)-3-[(3R)-3-[1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidine-1-carbonyl]cyclopentyl]carbamate
CID 59332982
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[3-[1-[2-(cyclobutylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68989403
methyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate
CID 69173756
3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 143215292
(3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68992246
(3R)-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(1S)-1-(5-fluoro-2-phenoxyphenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide;N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67198116
1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
CID 145491031
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone
CID 53301844

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The IUPAC name of [(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (CID 68993332) is [(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The canonical SMILES for [(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is COCCCC[C@@](O)(c1ccccc1Oc1cccc(F)c1)C1CCCN(C(=O)[C@@H]2CC[C@H](N)C2)C1.
What is the InChIKey of [(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The InChIKey is VEVYSBXLUMNPSG-KGNUTXQNSA-N. The full InChI is InChI=1S/C29H39FN2O4/c1-35-17-5-4-15-29(34,22-8-7-16-32(20-22)28(33)21-13-14-24(31)18-21)26-11-2-3-12-27(26)36-25-10-6-9-23(30)19-25/h2-3,6,9-12,19,21-22,24,34H,4-5,7-8,13-18,20,31H2,1H3/t21-,22?,24+,29+/m1/s1.
What are the key properties of [(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
[(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone has a molecular weight of 498.64 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is sourced from PubChem (CID 68993332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).