4-bromo-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide

C23H17BrF5N3O — CID 3377320

IUPAC4-bromo-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H17BrF5N3O/c24-14-3-1-13(2-4-14)23(33)30-15-5-7-16(8-6-15)31-9-11-32(12-10-31)22-20(28)18(26)17(25)19(27)21(22)29/h1-8H,9-12H2,(H,30,33)
InChIKeySXIGRQAJCZDJQQ-UHFFFAOYSA-N
MW526.30 g/mol
LogP5.72
Rot. Bonds4

About 4-bromo-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide

4-bromo-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 3377320) has the molecular formula C23H17BrF5N3O and a molecular weight of 526.30 g/mol. Its IUPAC name is 4-bromo-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
PubChem CID3377320
Molecular FormulaC23H17BrF5N3O
Molecular Weight526.30 g/mol
Exact Mass525.05
IUPAC Name4-bromo-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C23H17BrF5N3O/c24-14-3-1-13(2-4-14)23(33)30-15-5-7-16(8-6-15)31-9-11-32(12-10-31)22-20(28)18(26)17(25)19(27)21(22)29/h1-8H,9-12H2,(H,30,33)
InChIKeySXIGRQAJCZDJQQ-UHFFFAOYSA-N
XLogP5.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.30
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-(4-(3-aminocarbonyl-phenyl)-piperazin-1-yl)-butyl)-4-bromo-benzamide
CID 16066765
N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 723431
N-(1-benzylpiperidin-4-yl)-N-(4-bromophenyl)benzamide
CID 10049361
4-bromo-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 668693
N-(2-fluorophenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1208567
CID 6602834
CID 6602834
1-{4-[4-(4-Bromobenzoyl)piperazin-1-yl]-3-fluorophenyl}butan-1-one
CID 613159
1-[4-[4-(4-Bromobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 1239154
1-{4-[4-(4-Bromobenzoyl)piperazin-1-yl]-3-fluorophenyl}propan-1-one
CID 1282870
N-(1-benzoyl-1,2,3,4-tetrahydroquinolin-6-yl)-2-bromobenzamide
CID 1932497
4-fluoro-N-(4-piperidinophenyl)benzenecarboxamide
CID 652827
4-bromo-N-[4-(1-piperidinylcarbonyl)phenyl]benzamide
CID 1039688

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 4-bromo-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide (CID 3377320) is 4-bromo-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 4-bromo-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is SXIGRQAJCZDJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF5N3O/c24-14-3-1-13(2-4-14)23(33)30-15-5-7-16(8-6-15)31-9-11-32(12-10-31)22-20(28)18(26)17(25)19(27)21(22)29/h1-8H,9-12H2,(H,30,33).
What are the key properties of 4-bromo-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide?
4-bromo-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 526.30 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 3377320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).