4-bromo-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide

C18H19BrFN3O — CID 26709115

IUPAC4-bromo-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc(Br)cc3F)cc2)CC1
InChIInChI=1S/C18H19BrFN3O/c1-22-8-10-23(11-9-22)15-5-3-14(4-6-15)21-18(24)16-7-2-13(19)12-17(16)20/h2-7,12H,8-11H2,1H3,(H,21,24)
InChIKeyXXHRWSCTJODYBG-UHFFFAOYSA-N
MW392.27 g/mol
LogP3.59
Rot. Bonds3

About 4-bromo-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide

4-bromo-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide (PubChem CID 26709115) has the molecular formula C18H19BrFN3O and a molecular weight of 392.27 g/mol. Its IUPAC name is 4-bromo-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
PubChem CID26709115
Molecular FormulaC18H19BrFN3O
Molecular Weight392.27 g/mol
Exact Mass391.07
IUPAC Name4-bromo-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc(Br)cc3F)cc2)CC1
InChIInChI=1S/C18H19BrFN3O/c1-22-8-10-23(11-9-22)15-5-3-14(4-6-15)21-18(24)16-7-2-13(19)12-17(16)20/h2-7,12H,8-11H2,1H3,(H,21,24)
InChIKeyXXHRWSCTJODYBG-UHFFFAOYSA-N
XLogP3.59
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-Phenyl-piperazin-1-yl)-butyl]-benzamide
CID 14162480
(S)-4-bromo-N-(1-(1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)propan-2-yl)benzamide
CID 56593054
3-[(4-bromobenzoyl)amino]-N-[[2-(diethylaminomethyl)phenyl]methyl]benzamide
CID 155664133
N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 723431
1-Benzoyl-4-(2-fluorophenyl)piperazine
CID 2261366
N-(3-bromophenyl)-3-fluorobenzamide
CID 3532749
4-bromo-N-phenylbenzamide
CID 690966
2-(4-Bromophenyl)-3-(2-diethylaminoethyl)-1,2-dihydroquinazolin-4-one
CID 2888798
3-fluoro-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 960704
4-bromo-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 668693
4-bromo-N-ethyl-N-phenylbenzamide
CID 838389

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 4-bromo-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide (CID 26709115) is 4-bromo-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 4-bromo-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 4-bromo-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide is CN1CCN(c2ccc(NC(=O)c3ccc(Br)cc3F)cc2)CC1.
What is the InChIKey of 4-bromo-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is XXHRWSCTJODYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN3O/c1-22-8-10-23(11-9-22)15-5-3-14(4-6-15)21-18(24)16-7-2-13(19)12-17(16)20/h2-7,12H,8-11H2,1H3,(H,21,24).
What are the key properties of 4-bromo-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide?
4-bromo-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 392.27 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 26709115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).