[4-[(2-bromophenyl)methyl]-1,2,4-triazinan-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone

C22H28BrN5O — CID 143495922

IUPAC[4-[(2-bromophenyl)methyl]-1,2,4-triazinan-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2ccncc2)CC1)N1CCN(Cc2ccccc2Br)CN1
InChIInChI=1S/C22H28BrN5O/c23-21-4-2-1-3-20(21)16-27-13-14-28(25-17-27)22(29)19-7-11-26(12-8-19)15-18-5-9-24-10-6-18/h1-6,9-10,19,25H,7-8,11-17H2
InChIKeyQCWWSHFZOFTOAL-UHFFFAOYSA-N
MW458.40 g/mol
LogP2.86
Rot. Bonds5

About [4-[(2-bromophenyl)methyl]-1,2,4-triazinan-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone

[4-[(2-bromophenyl)methyl]-1,2,4-triazinan-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone (PubChem CID 143495922) has the molecular formula C22H28BrN5O and a molecular weight of 458.40 g/mol. Its IUPAC name is [4-[(2-bromophenyl)methyl]-1,2,4-triazinan-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(2-bromophenyl)methyl]-1,2,4-triazinan-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
PubChem CID143495922
Molecular FormulaC22H28BrN5O
Molecular Weight458.40 g/mol
Exact Mass457.15
IUPAC Name[4-[(2-bromophenyl)methyl]-1,2,4-triazinan-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2ccncc2)CC1)N1CCN(Cc2ccccc2Br)CN1
InChIInChI=1S/C22H28BrN5O/c23-21-4-2-1-3-20(21)16-27-13-14-28(25-17-27)22(29)19-7-11-26(12-8-19)15-18-5-9-24-10-6-18/h1-6,9-10,19,25H,7-8,11-17H2
InChIKeyQCWWSHFZOFTOAL-UHFFFAOYSA-N
XLogP2.86
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(2-bromophenyl)methyl]-1,2,4-triazinan-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone with MolForge

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Related Compounds

[4-[(2-bromophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 20754525
1-[(2-bromophenyl)methyl]-4-methylpiperazine;[(3S)-4-[(2-bromophenyl)methyl]-3-methylpiperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone;ethane;1-(pyridin-4-ylmethyl)piperidine-4-carbaldehyde
CID 143495373
[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 70310445
[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 10271980
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
CID 20754558
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone;oxalic acid
CID 17366501
cyclohexyl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 78798588
1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904726
[4-[(2-bromophenyl)methyl]piperazin-1-yl]-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanone
CID 20754535
1-[(2-bromophenyl)methyl]-4-[(4-methylphenyl)methyl]piperazine;oxalic acid
CID 17367315
(1-benzylpiperidin-4-yl)-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 94665196
(1-benzylpiperidin-4-yl)-[(2R)-2-pyridin-4-ylpyrrolidin-1-yl]methanone
CID 94665195

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromophenyl)methyl]-1,2,4-triazinan-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The IUPAC name of [4-[(2-bromophenyl)methyl]-1,2,4-triazinan-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone (CID 143495922) is [4-[(2-bromophenyl)methyl]-1,2,4-triazinan-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-[(2-bromophenyl)methyl]-1,2,4-triazinan-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-[(2-bromophenyl)methyl]-1,2,4-triazinan-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone is O=C(C1CCN(Cc2ccncc2)CC1)N1CCN(Cc2ccccc2Br)CN1.
What is the InChIKey of [4-[(2-bromophenyl)methyl]-1,2,4-triazinan-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
The InChIKey is QCWWSHFZOFTOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrN5O/c23-21-4-2-1-3-20(21)16-27-13-14-28(25-17-27)22(29)19-7-11-26(12-8-19)15-18-5-9-24-10-6-18/h1-6,9-10,19,25H,7-8,11-17H2.
What are the key properties of [4-[(2-bromophenyl)methyl]-1,2,4-triazinan-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?
[4-[(2-bromophenyl)methyl]-1,2,4-triazinan-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone has a molecular weight of 458.40 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromophenyl)methyl]-1,2,4-triazinan-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 143495922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).