3-bromo-5-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide

C24H25BrFN5O — CID 46231551

IUPAC3-bromo-5-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
SMILESCC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(Br)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C24H25BrFN5O/c1-17(16-30-9-11-31(12-10-30)24-27-7-2-8-28-24)29-23(32)20-13-19(14-21(25)15-20)18-3-5-22(26)6-4-18/h2-8,13-15,17H,9-12,16H2,1H3,(H,29,32)
InChIKeyOETMGSJJLMYDNZ-UHFFFAOYSA-N
MW498.40 g/mol
LogP3.99
Rot. Bonds6

About 3-bromo-5-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide

3-bromo-5-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide (PubChem CID 46231551) has the molecular formula C24H25BrFN5O and a molecular weight of 498.40 g/mol. Its IUPAC name is 3-bromo-5-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-5-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
PubChem CID46231551
Molecular FormulaC24H25BrFN5O
Molecular Weight498.40 g/mol
Exact Mass497.12
IUPAC Name3-bromo-5-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
SMILESCC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(Br)cc(-c2ccc(F)cc2)c1
InChIInChI=1S/C24H25BrFN5O/c1-17(16-30-9-11-31(12-10-30)24-27-7-2-8-28-24)29-23(32)20-13-19(14-21(25)15-20)18-3-5-22(26)6-4-18/h2-8,13-15,17H,9-12,16H2,1H3,(H,29,32)
InChIKeyOETMGSJJLMYDNZ-UHFFFAOYSA-N
XLogP3.99
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
The IUPAC name of 3-bromo-5-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide (CID 46231551) is 3-bromo-5-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide.
What is the SMILES notation for 3-bromo-5-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
The canonical SMILES for 3-bromo-5-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide is CC(CN1CCN(c2ncccn2)CC1)NC(=O)c1cc(Br)cc(-c2ccc(F)cc2)c1.
What is the InChIKey of 3-bromo-5-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
The InChIKey is OETMGSJJLMYDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrFN5O/c1-17(16-30-9-11-31(12-10-30)24-27-7-2-8-28-24)29-23(32)20-13-19(14-21(25)15-20)18-3-5-22(26)6-4-18/h2-8,13-15,17H,9-12,16H2,1H3,(H,29,32).
What are the key properties of 3-bromo-5-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide?
3-bromo-5-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide has a molecular weight of 498.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(4-fluorophenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]benzamide is sourced from PubChem (CID 46231551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).