2-bromo-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]benzamide

C29H32BrFN4O2 — CID 16665184

IUPAC2-bromo-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]benzamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2F)CC1
InChIInChI=1S/C29H32BrFN4O2/c1-3-33(4-2)29(37)27(21-10-6-5-7-11-21)35-18-16-34(17-19-35)26-15-14-22(20-25(26)31)32-28(36)23-12-8-9-13-24(23)30/h5-15,20,27H,3-4,16-19H2,1-2H3,(H,32,36)
InChIKeyJAHFGVSCBGNGPZ-UHFFFAOYSA-N
MW567.50 g/mol
LogP5.57
Rot. Bonds8

About 2-bromo-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]benzamide

2-bromo-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]benzamide (PubChem CID 16665184) has the molecular formula C29H32BrFN4O2 and a molecular weight of 567.50 g/mol. Its IUPAC name is 2-bromo-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]benzamide
PubChem CID16665184
Molecular FormulaC29H32BrFN4O2
Molecular Weight567.50 g/mol
Exact Mass566.17
IUPAC Name2-bromo-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]benzamide
SMILESCCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2F)CC1
InChIInChI=1S/C29H32BrFN4O2/c1-3-33(4-2)29(37)27(21-10-6-5-7-11-21)35-18-16-34(17-19-35)26-15-14-22(20-25(26)31)32-28(36)23-12-8-9-13-24(23)30/h5-15,20,27H,3-4,16-19H2,1-2H3,(H,32,36)
InChIKeyJAHFGVSCBGNGPZ-UHFFFAOYSA-N
XLogP5.57
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.50
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]benzamide?
The IUPAC name of 2-bromo-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]benzamide (CID 16665184) is 2-bromo-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]benzamide?
The canonical SMILES for 2-bromo-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]benzamide is CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3Br)cc2F)CC1.
What is the InChIKey of 2-bromo-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]benzamide?
The InChIKey is JAHFGVSCBGNGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrFN4O2/c1-3-33(4-2)29(37)27(21-10-6-5-7-11-21)35-18-16-34(17-19-35)26-15-14-22(20-25(26)31)32-28(36)23-12-8-9-13-24(23)30/h5-15,20,27H,3-4,16-19H2,1-2H3,(H,32,36).
What are the key properties of 2-bromo-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]benzamide?
2-bromo-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]benzamide has a molecular weight of 567.50 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]benzamide is sourced from PubChem (CID 16665184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).