[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone

C23H28BrFN4O — CID 20754523

IUPAC[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2ccncc2)CC1)N1CCN(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C23H28BrFN4O/c24-22-15-21(25)2-1-20(22)17-28-11-13-29(14-12-28)23(30)19-5-9-27(10-6-19)16-18-3-7-26-8-4-18/h1-4,7-8,15,19H,5-6,9-14,16-17H2
InChIKeyPABBIBINRYROHP-UHFFFAOYSA-N
MW475.41 g/mol
LogP3.54
Rot. Bonds5

About [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone

[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone (PubChem CID 20754523) has the molecular formula C23H28BrFN4O and a molecular weight of 475.41 g/mol. Its IUPAC name is [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
PubChem CID20754523
Molecular FormulaC23H28BrFN4O
Molecular Weight475.41 g/mol
Exact Mass474.14
IUPAC Name[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2ccncc2)CC1)N1CCN(Cc2ccc(F)cc2Br)CC1
InChIInChI=1S/C23H28BrFN4O/c24-22-15-21(25)2-1-20(22)17-28-11-13-29(14-12-28)23(30)19-5-9-27(10-6-19)16-18-3-7-26-8-4-18/h1-4,7-8,15,19H,5-6,9-14,16-17H2
InChIKeyPABBIBINRYROHP-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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The IUPAC name of [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone (CID 20754523) is [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone is O=C(C1CCN(Cc2ccncc2)CC1)N1CCN(Cc2ccc(F)cc2Br)CC1.
What is the InChIKey of [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The InChIKey is PABBIBINRYROHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrFN4O/c24-22-15-21(25)2-1-20(22)17-28-11-13-29(14-12-28)23(30)19-5-9-27(10-6-19)16-18-3-7-26-8-4-18/h1-4,7-8,15,19H,5-6,9-14,16-17H2.
What are the key properties of [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)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-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 20754523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).