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

C24H30BrFN4O — CID 20754522

IUPAC[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylethyl)piperidin-4-yl]methanone
SMILESCC(c1ccncc1)N1CCC(C(=O)N2CCN(Cc3ccc(F)cc3Br)CC2)CC1
InChIInChI=1S/C24H30BrFN4O/c1-18(19-4-8-27-9-5-19)29-10-6-20(7-11-29)24(31)30-14-12-28(13-15-30)17-21-2-3-22(26)16-23(21)25/h2-5,8-9,16,18,20H,6-7,10-15,17H2,1H3
InChIKeyCCAUTQZGEYGEOX-UHFFFAOYSA-N
MW489.43 g/mol
LogP4.10
Rot. Bonds5

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

[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylethyl)piperidin-4-yl]methanone (PubChem CID 20754522) has the molecular formula C24H30BrFN4O and a molecular weight of 489.43 g/mol. Its IUPAC name is [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylethyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylethyl)piperidin-4-yl]methanone
PubChem CID20754522
Molecular FormulaC24H30BrFN4O
Molecular Weight489.43 g/mol
Exact Mass488.16
IUPAC Name[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylethyl)piperidin-4-yl]methanone
SMILESCC(c1ccncc1)N1CCC(C(=O)N2CCN(Cc3ccc(F)cc3Br)CC2)CC1
InChIInChI=1S/C24H30BrFN4O/c1-18(19-4-8-27-9-5-19)29-10-6-20(7-11-29)24(31)30-14-12-28(13-15-30)17-21-2-3-22(26)16-23(21)25/h2-5,8-9,16,18,20H,6-7,10-15,17H2,1H3
InChIKeyCCAUTQZGEYGEOX-UHFFFAOYSA-N
XLogP4.10
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.43
LogP ≤ 54.10
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-(1-pyridin-4-ylethyl)piperidin-4-yl]methanone?
The IUPAC name of [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylethyl)piperidin-4-yl]methanone (CID 20754522) is [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylethyl)piperidin-4-yl]methanone.
What is the SMILES notation for [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylethyl)piperidin-4-yl]methanone?
The canonical SMILES for [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylethyl)piperidin-4-yl]methanone is CC(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-ylethyl)piperidin-4-yl]methanone?
The InChIKey is CCAUTQZGEYGEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrFN4O/c1-18(19-4-8-27-9-5-19)29-10-6-20(7-11-29)24(31)30-14-12-28(13-15-30)17-21-2-3-22(26)16-23(21)25/h2-5,8-9,16,18,20H,6-7,10-15,17H2,1H3.
What are the key properties of [4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylethyl)piperidin-4-yl]methanone?
[4-[(2-bromo-4-fluorophenyl)methyl]piperazin-1-yl]-[1-(1-pyridin-4-ylethyl)piperidin-4-yl]methanone has a molecular weight of 489.43 g/mol, XLogP of 4.10, 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-(1-pyridin-4-ylethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 20754522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).