[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone

C23H28BrFN4O — CID 20754532

IUPAC[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2ccnc(F)c2)CC1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C23H28BrFN4O/c24-21-4-2-1-3-20(21)17-28-11-13-29(14-12-28)23(30)19-6-9-27(10-7-19)16-18-5-8-26-22(25)15-18/h1-5,8,15,19H,6-7,9-14,16-17H2
InChIKeyDDROMPYCODHZLT-UHFFFAOYSA-N
MW475.41 g/mol
LogP3.54
Rot. Bonds5

About [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone

[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone (PubChem CID 20754532) has the molecular formula C23H28BrFN4O and a molecular weight of 475.41 g/mol. Its IUPAC name is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone
PubChem CID20754532
Molecular FormulaC23H28BrFN4O
Molecular Weight475.41 g/mol
Exact Mass474.14
IUPAC Name[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2ccnc(F)c2)CC1)N1CCN(Cc2ccccc2Br)CC1
InChIInChI=1S/C23H28BrFN4O/c24-21-4-2-1-3-20(21)17-28-11-13-29(14-12-28)23(30)19-6-9-27(10-7-19)16-18-5-8-26-22(25)15-18/h1-5,8,15,19H,6-7,9-14,16-17H2
InChIKeyDDROMPYCODHZLT-UHFFFAOYSA-N
XLogP3.54
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone?
The IUPAC name of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone (CID 20754532) is [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone is O=C(C1CCN(Cc2ccnc(F)c2)CC1)N1CCN(Cc2ccccc2Br)CC1.
What is the InChIKey of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone?
The InChIKey is DDROMPYCODHZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrFN4O/c24-21-4-2-1-3-20(21)17-28-11-13-29(14-12-28)23(30)19-6-9-27(10-7-19)16-18-5-8-26-22(25)15-18/h1-5,8,15,19H,6-7,9-14,16-17H2.
What are the key properties of [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone?
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone has a molecular weight of 475.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-fluoro-4-pyridinyl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 20754532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).