[(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone

C25H28ClNO3 — CID 42595878

IUPAC[(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@](CO)(Cc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C25H28ClNO3/c1-24(2,30)13-11-19-7-9-21(10-8-19)23(29)27-14-4-12-25(17-27,18-28)16-20-5-3-6-22(26)15-20/h3,5-10,15,28,30H,4,12,14,16-18H2,1-2H3/t25-/m0/s1
InChIKeyZUWPYBOUHIZIEC-VWLOTQADSA-N
MW425.96 g/mol
LogP3.92
Rot. Bonds4

About [(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone

[(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone (PubChem CID 42595878) has the molecular formula C25H28ClNO3 and a molecular weight of 425.96 g/mol. Its IUPAC name is [(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
PubChem CID42595878
Molecular FormulaC25H28ClNO3
Molecular Weight425.96 g/mol
Exact Mass425.18
IUPAC Name[(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@](CO)(Cc3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C25H28ClNO3/c1-24(2,30)13-11-19-7-9-21(10-8-19)23(29)27-14-4-12-25(17-27,18-28)16-20-5-3-6-22(26)15-20/h3,5-10,15,28,30H,4,12,14,16-18H2,1-2H3/t25-/m0/s1
InChIKeyZUWPYBOUHIZIEC-VWLOTQADSA-N
XLogP3.92
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 25369962
[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(2-morpholin-4-ylphenyl)methanone
CID 56702900
1-[3-[[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 45228793
[3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-(3-thiophen-3-yl-1H-pyrazol-5-yl)methanone
CID 45185678
4-[4-[[3-(hydroxymethyl)-3-(2-phenylethyl)piperidin-1-yl]methyl]phenyl]-2-methylbut-3-yn-2-ol
CID 45175998
(4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 6982704
[(3S)-3-[(3-chlorophenyl)methyl]-1-[(5-ethylfuran-2-yl)methyl]piperidin-3-yl]methanol
CID 26317970
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 1070449
4-[(3R)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile
CID 97128083
4-[(3S)-3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidine-1-carbonyl]benzonitrile
CID 97128082
2-(3-chlorophenyl)-1-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]ethanone
CID 26407540
1-[4-[[(3R)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]thiophen-2-yl]ethanone
CID 42147098

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
The IUPAC name of [(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone (CID 42595878) is [(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone is CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@](CO)(Cc3cccc(Cl)c3)C2)cc1.
What is the InChIKey of [(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
The InChIKey is ZUWPYBOUHIZIEC-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28ClNO3/c1-24(2,30)13-11-19-7-9-21(10-8-19)23(29)27-14-4-12-25(17-27,18-28)16-20-5-3-6-22(26)15-20/h3,5-10,15,28,30H,4,12,14,16-18H2,1-2H3/t25-/m0/s1.
What are the key properties of [(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
[(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone has a molecular weight of 425.96 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone is sourced from PubChem (CID 42595878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).