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

C28H38FN3O4 — CID 68990091

IUPAC(3-aminopyrrolidin-1-yl)-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
SMILESCOCCCC[C@@](O)(c1ccccc1Oc1cccc(F)c1)C1CCCN(C(=O)N2CCC(N)C2)C1
InChIInChI=1S/C28H38FN3O4/c1-35-17-5-4-14-28(34,21-8-7-15-31(19-21)27(33)32-16-13-23(30)20-32)25-11-2-3-12-26(25)36-24-10-6-9-22(29)18-24/h2-3,6,9-12,18,21,23,34H,4-5,7-8,13-17,19-20,30H2,1H3/t21?,23?,28-/m0/s1
InChIKeyZWGCIKQXHMGRKO-QZDZRYIRSA-N
MW499.63 g/mol
LogP4.49
Rot. Bonds9

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

(3-aminopyrrolidin-1-yl)-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (PubChem CID 68990091) has the molecular formula C28H38FN3O4 and a molecular weight of 499.63 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
PubChem CID68990091
Molecular FormulaC28H38FN3O4
Molecular Weight499.63 g/mol
Exact Mass499.28
IUPAC Name(3-aminopyrrolidin-1-yl)-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
SMILESCOCCCC[C@@](O)(c1ccccc1Oc1cccc(F)c1)C1CCCN(C(=O)N2CCC(N)C2)C1
InChIInChI=1S/C28H38FN3O4/c1-35-17-5-4-14-28(34,21-8-7-15-31(19-21)27(33)32-16-13-23(30)20-32)25-11-2-3-12-26(25)36-24-10-6-9-22(29)18-24/h2-3,6,9-12,18,21,23,34H,4-5,7-8,13-17,19-20,30H2,1H3/t21?,23?,28-/m0/s1
InChIKeyZWGCIKQXHMGRKO-QZDZRYIRSA-N
XLogP4.49
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 54.49
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

[(1R,3S)-3-aminocyclopentyl]-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68993332
(3-aminopyrrolidin-1-yl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenyl)phenyl]pentyl]piperidin-1-yl]methanone
CID 68991615
(3-aminopyrrolidin-1-yl)-[3-[1-[2-(2-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 24804835
[(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone
CID 56679709
[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68989146
(3-amino-4-hydroxypyrrolidin-1-yl)-[3-[1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68991737
3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 143215292
[(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,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[3-chloro-2-(3-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68990158
(3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
CID 68991703
(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
4-amino-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]butan-1-one
CID 59620446

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The IUPAC name of (3-aminopyrrolidin-1-yl)-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone (CID 68990091) is (3-aminopyrrolidin-1-yl)-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-[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)N2CCC(N)C2)C1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
The InChIKey is ZWGCIKQXHMGRKO-QZDZRYIRSA-N. The full InChI is InChI=1S/C28H38FN3O4/c1-35-17-5-4-14-28(34,21-8-7-15-31(19-21)27(33)32-16-13-23(30)20-32)25-11-2-3-12-26(25)36-24-10-6-9-22(29)18-24/h2-3,6,9-12,18,21,23,34H,4-5,7-8,13-17,19-20,30H2,1H3/t21?,23?,28-/m0/s1.
What are the key properties of (3-aminopyrrolidin-1-yl)-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone?
(3-aminopyrrolidin-1-yl)-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone has a molecular weight of 499.63 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-[3-[(1S)-1-[2-(3-fluorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone is sourced from PubChem (CID 68990091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).