(3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone

C29H39FN2O4 — CID 68992246

IUPAC(3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
SMILESCOCCCCC(O)(c1ccccc1-c1ccccc1F)C1CCCN(C(=O)C2CC(N)C(O)C2)C1
InChIInChI=1S/C29H39FN2O4/c1-36-16-7-6-14-29(35,24-12-4-2-10-22(24)23-11-3-5-13-25(23)30)21-9-8-15-32(19-21)28(34)20-17-26(31)27(33)18-20/h2-5,10-13,20-21,26-27,33,35H,6-9,14-19,31H2,1H3
InChIKeyWEOSOCUSAZOYAA-UHFFFAOYSA-N
MW498.64 g/mol
LogP3.83
Rot. Bonds9

About (3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone

(3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (PubChem CID 68992246) has the molecular formula C29H39FN2O4 and a molecular weight of 498.64 g/mol. Its IUPAC name is (3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
PubChem CID68992246
Molecular FormulaC29H39FN2O4
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Name(3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
SMILESCOCCCCC(O)(c1ccccc1-c1ccccc1F)C1CCCN(C(=O)C2CC(N)C(O)C2)C1
InChIInChI=1S/C29H39FN2O4/c1-36-16-7-6-14-29(35,24-12-4-2-10-22(24)23-11-3-5-13-25(23)30)21-9-8-15-32(19-21)28(34)20-17-26(31)27(33)18-20/h2-5,10-13,20-21,26-27,33,35H,6-9,14-19,31H2,1H3
InChIKeyWEOSOCUSAZOYAA-UHFFFAOYSA-N
XLogP3.83
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 53.83
H-Bond Donors ≤ 53
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,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone
CID 53301844
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[3-[1-[2-(cyclobutylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68989403
[(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68991421
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[3-chloro-2-(3-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 56659182
(3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
CID 68990476
(3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 24804835
(3-aminopyrrolidin-1-yl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenyl)phenyl]pentyl]piperidin-1-yl]methanone
CID 68991615
(3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
CID 68991703
methyl N-[4-[(3R)-1-[(1S,3R,4S)-3-amino-4-hydroxycyclopentanecarbonyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenoxy)phenyl]-4-hydroxybutyl]carbamate
CID 91512539
[(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone
CID 56679709
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(5S)-8-fluoro-5-hydroxy-1-methoxy-7-phenoxydecan-5-yl]piperidin-1-yl]methanone
CID 69068972
[(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68993332

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The IUPAC name of (3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (CID 68992246) is (3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is COCCCCC(O)(c1ccccc1-c1ccccc1F)C1CCCN(C(=O)C2CC(N)C(O)C2)C1.
What is the InChIKey of (3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The InChIKey is WEOSOCUSAZOYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN2O4/c1-36-16-7-6-14-29(35,24-12-4-2-10-22(24)23-11-3-5-13-25(23)30)21-9-8-15-32(19-21)28(34)20-17-26(31)27(33)18-20/h2-5,10-13,20-21,26-27,33,35H,6-9,14-19,31H2,1H3.
What are the key properties of (3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
(3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone has a molecular weight of 498.64 g/mol, XLogP of 3.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is sourced from PubChem (CID 68992246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).