[(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone

C29H39FN2O3 — CID 68991421

IUPAC[(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
SMILESCOCCCCC(O)(c1ccccc1-c1ccc(F)cc1)C1CCCN(C(=O)[C@@H]2CC[C@H](N)C2)C1
InChIInChI=1S/C29H39FN2O3/c1-35-18-5-4-16-29(34,27-9-3-2-8-26(27)21-10-13-24(30)14-11-21)23-7-6-17-32(20-23)28(33)22-12-15-25(31)19-22/h2-3,8-11,13-14,22-23,25,34H,4-7,12,15-20,31H2,1H3/t22-,23?,25+,29?/m1/s1
InChIKeyDVPZCWMOSMAQNC-CAXYUVNFSA-N
MW482.64 g/mol
LogP4.86
Rot. Bonds9

About [(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone

[(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (PubChem CID 68991421) has the molecular formula C29H39FN2O3 and a molecular weight of 482.64 g/mol. Its IUPAC name is [(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
PubChem CID68991421
Molecular FormulaC29H39FN2O3
Molecular Weight482.64 g/mol
Exact Mass482.29
IUPAC Name[(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
SMILESCOCCCCC(O)(c1ccccc1-c1ccc(F)cc1)C1CCCN(C(=O)[C@@H]2CC[C@H](N)C2)C1
InChIInChI=1S/C29H39FN2O3/c1-35-18-5-4-16-29(34,27-9-3-2-8-26(27)21-10-13-24(30)14-11-21)23-7-6-17-32(20-23)28(33)22-12-15-25(31)19-22/h2-3,8-11,13-14,22-23,25,34H,4-7,12,15-20,31H2,1H3/t22-,23?,25+,29?/m1/s1
InChIKeyDVPZCWMOSMAQNC-CAXYUVNFSA-N
XLogP4.86
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 54.86
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

[(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68993332
[(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-[(1S)-1-hydroxy-5-methoxy-1-(2-phenylphenyl)pentyl]piperidin-1-yl]methanone
CID 53301844
(3-amino-4-hydroxycyclopentyl)-[3-[1-[2-(2-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68992246
(3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
CID 68991703
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[3-[1-[2-(cyclobutylmethoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68989403
(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
(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(4-methylphenyl)phenyl]pentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67194645
methyl N-[4-[1-(3-aminocyclopentanecarbonyl)piperidin-3-yl]-4-[2-(2,6-dimethylphenoxy)phenyl]-4-hydroxybutyl]carbamate
CID 69173756
tert-butyl N-[(1S,3R)-3-[(3R)-3-[1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidine-1-carbonyl]cyclopentyl]carbamate
CID 59332982
(3-aminopyrrolidin-1-yl)-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68990091

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The IUPAC name of [(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (CID 68991421) is [(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The canonical SMILES for [(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is COCCCCC(O)(c1ccccc1-c1ccc(F)cc1)C1CCCN(C(=O)[C@@H]2CC[C@H](N)C2)C1.
What is the InChIKey of [(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The InChIKey is DVPZCWMOSMAQNC-CAXYUVNFSA-N. The full InChI is InChI=1S/C29H39FN2O3/c1-35-18-5-4-16-29(34,27-9-3-2-8-26(27)21-10-13-24(30)14-11-21)23-7-6-17-32(20-23)28(33)22-12-15-25(31)19-22/h2-3,8-11,13-14,22-23,25,34H,4-7,12,15-20,31H2,1H3/t22-,23?,25+,29?/m1/s1.
What are the key properties of [(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
[(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone has a molecular weight of 482.64 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is sourced from PubChem (CID 68991421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).