[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone

C22H27BrN4O — CID 10718088

IUPAC[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(c2ccncc2)CC1)N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C22H27BrN4O/c23-20-3-1-18(2-4-20)17-25-13-15-27(16-14-25)22(28)19-7-11-26(12-8-19)21-5-9-24-10-6-21/h1-6,9-10,19H,7-8,11-17H2
InChIKeyKIZDFPRICPPHRN-UHFFFAOYSA-N
MW443.39 g/mol
LogP3.40
Rot. Bonds4

About [4-[(4-bromophenyl)methyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone

[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone (PubChem CID 10718088) has the molecular formula C22H27BrN4O and a molecular weight of 443.39 g/mol. Its IUPAC name is [4-[(4-bromophenyl)methyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
PubChem CID10718088
Molecular FormulaC22H27BrN4O
Molecular Weight443.39 g/mol
Exact Mass442.14
IUPAC Name[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(c2ccncc2)CC1)N1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C22H27BrN4O/c23-20-3-1-18(2-4-20)17-25-13-15-27(16-14-25)22(28)19-7-11-26(12-8-19)21-5-9-24-10-6-21/h1-6,9-10,19H,7-8,11-17H2
InChIKeyKIZDFPRICPPHRN-UHFFFAOYSA-N
XLogP3.40
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromophenyl)methyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?
The IUPAC name of [4-[(4-bromophenyl)methyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone (CID 10718088) is [4-[(4-bromophenyl)methyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone.
What is the SMILES notation for [4-[(4-bromophenyl)methyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?
The canonical SMILES for [4-[(4-bromophenyl)methyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone is O=C(C1CCN(c2ccncc2)CC1)N1CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of [4-[(4-bromophenyl)methyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?
The InChIKey is KIZDFPRICPPHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O/c23-20-3-1-18(2-4-20)17-25-13-15-27(16-14-25)22(28)19-7-11-26(12-8-19)21-5-9-24-10-6-21/h1-6,9-10,19H,7-8,11-17H2.
What are the key properties of [4-[(4-bromophenyl)methyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone?
[4-[(4-bromophenyl)methyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone has a molecular weight of 443.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromophenyl)methyl]piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone is sourced from PubChem (CID 10718088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).