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

C25H32BrFN4O — CID 142169719

IUPAC[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylpropyl)piperidin-4-yl]methanone
SMILESCCC(c1ccncc1)N1CCC(C(=O)N2CCN(Cc3ccc(F)cc3Br)CC2)CC1
InChIInChI=1S/C25H32BrFN4O/c1-2-24(19-5-9-28-10-6-19)30-11-7-20(8-12-30)25(32)31-15-13-29(14-16-31)18-21-3-4-22(27)17-23(21)26/h3-6,9-10,17,20,24H,2,7-8,11-16,18H2,1H3
InChIKeyVXJXIKQUYYUXJD-UHFFFAOYSA-N
MW503.46 g/mol
LogP4.49
Rot. Bonds6

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

[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylpropyl)piperidin-4-yl]methanone (PubChem CID 142169719) has the molecular formula C25H32BrFN4O and a molecular weight of 503.46 g/mol. Its IUPAC name is [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylpropyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylpropyl)piperidin-4-yl]methanone
PubChem CID142169719
Molecular FormulaC25H32BrFN4O
Molecular Weight503.46 g/mol
Exact Mass502.17
IUPAC Name[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylpropyl)piperidin-4-yl]methanone
SMILESCCC(c1ccncc1)N1CCC(C(=O)N2CCN(Cc3ccc(F)cc3Br)CC2)CC1
InChIInChI=1S/C25H32BrFN4O/c1-2-24(19-5-9-28-10-6-19)30-11-7-20(8-12-30)25(32)31-15-13-29(14-16-31)18-21-3-4-22(27)17-23(21)26/h3-6,9-10,17,20,24H,2,7-8,11-16,18H2,1H3
InChIKeyVXJXIKQUYYUXJD-UHFFFAOYSA-N
XLogP4.49
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylpropyl)piperidin-4-yl]methanone with MolForge

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Related Compounds

(4-Benzylpiperazin-1-yl)(1-(pyridin-4-ylmethyl)piperidin-4-yl)methanone
CID 4432869
3-bromo-N-[(R)-(2-methyl-2-azabicyclo[2.2.2]octan-1-yl)-phenylmethyl]pyridine-4-carboxamide
CID 70222430
(4-Cyclohexylpiperazin-1-yl)(1-(pyridin-4-ylmethyl)piperidin-4-yl)methanone
CID 49864751
(4-Phenylpiperazin-1-yl)(1-(pyridin-4-ylmethyl)piperidin-4-yl)methanone
CID 49865532
N-[1-(2-fluorobenzyl)piperidin-3-yl]-N-methylisonicotinamide
CID 23723985
1'-(3-fluorobenzyl)-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide
CID 42521529
(3E,5E)-3-[(2-bromo-4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-3-ylmethylidene)piperidin-4-one
CID 155515951
(3E,5E)-3-[(2-bromo-4-fluorophenyl)methylidene]-1-methyl-5-(pyridin-4-ylmethylidene)piperidin-4-one
CID 155556562
4-(4-Bromophenylmethyl)-1-(1-(4-pyridyl)piperidin-4-ylcarbonyl)piperazine
CID 10718088
[4-(4-Bromobenzoyl)piperazin-1-yl]-(1-pyridin-4-ylpiperidin-4-yl)methanone
CID 10504028
1-(4-Fluorophenyl)-4-[1-(pyridin-4-YL)piperidine-4-carbonyl]piperazine
CID 46384743
1-(2-Fluorophenyl)-4-[1-(pyridin-4-YL)piperidine-4-carbonyl]piperazine
CID 46384759

Frequently Asked Questions

What is the IUPAC name of [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylpropyl)piperidin-4-yl]methanone?
The IUPAC name of [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylpropyl)piperidin-4-yl]methanone (CID 142169719) is [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylpropyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylpropyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylpropyl)piperidin-4-yl]methanone is CCC(c1ccncc1)N1CCC(C(=O)N2CCN(Cc3ccc(F)cc3Br)CC2)CC1.
What is the InChIKey of [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylpropyl)piperidin-4-yl]methanone?
The InChIKey is VXJXIKQUYYUXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32BrFN4O/c1-2-24(19-5-9-28-10-6-19)30-11-7-20(8-12-30)25(32)31-15-13-29(14-16-31)18-21-3-4-22(27)17-23(21)26/h3-6,9-10,17,20,24H,2,7-8,11-16,18H2,1H3.
What are the key properties of [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylpropyl)piperidin-4-yl]methanone?
[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylpropyl)piperidin-4-yl]methanone has a molecular weight of 503.46 g/mol, XLogP of 4.49, 6 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-(1-pyridin-4-ylpropyl)piperidin-4-yl]methanone is sourced from PubChem (CID 142169719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).