(5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone

C19H16BrClN2O2 — CID 69320642

IUPAC(5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CCC(O)(C#Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H16BrClN2O2/c20-16-11-15(12-22-13-16)18(24)23-8-6-19(25,7-9-23)5-4-14-2-1-3-17(21)10-14/h1-3,10-13,25H,6-9H2
InChIKeyUKLHVPCJGJVMJI-UHFFFAOYSA-N
MW419.71 g/mol
LogP3.52
Rot. Bonds1

About (5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone

(5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone (PubChem CID 69320642) has the molecular formula C19H16BrClN2O2 and a molecular weight of 419.71 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone
PubChem CID69320642
Molecular FormulaC19H16BrClN2O2
Molecular Weight419.71 g/mol
Exact Mass418.01
IUPAC Name(5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CCC(O)(C#Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C19H16BrClN2O2/c20-16-11-15(12-22-13-16)18(24)23-8-6-19(25,7-9-23)5-4-14-2-1-3-17(21)10-14/h1-3,10-13,25H,6-9H2
InChIKeyUKLHVPCJGJVMJI-UHFFFAOYSA-N
XLogP3.52
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.71
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 69320476
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 69317116
(5-bromo-3-pyridinyl)-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 8642811
methyl 4-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidine-1-carbonyl]cyclohexane-1-carboxylate
CID 69323149
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(furan-2-yl)methanone
CID 69318133
[3-[2-(3-chlorophenyl)ethynyl]-3-hydroxypyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 69322193
4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol
CID 69322850
4-[2-(3-chlorophenyl)ethynyl]-1-(6-chloro-2-pyridinyl)piperidin-4-ol
CID 87781928
(5-bromo-3-pyridinyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 62229980
(5-bromo-3-pyridinyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 113344085
[1-(5-bromopyridine-3-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 51152726
(5-bromo-3-pyridinyl)-[4-[(3-chloro-2-pyridinyl)oxy]piperidin-1-yl]methanone
CID 71798825

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone (CID 69320642) is (5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone is O=C(c1cncc(Br)c1)N1CCC(O)(C#Cc2cccc(Cl)c2)CC1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone?
The InChIKey is UKLHVPCJGJVMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClN2O2/c20-16-11-15(12-22-13-16)18(24)23-8-6-19(25,7-9-23)5-4-14-2-1-3-17(21)10-14/h1-3,10-13,25H,6-9H2.
What are the key properties of (5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone?
(5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone has a molecular weight of 419.71 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 69320642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).