N-(4-bromophenyl)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide

C19H17BrF2N4O3 — CID 50833001

IUPACN-(4-bromophenyl)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
SMILESO=C(CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H17BrF2N4O3/c20-12-1-4-14(5-2-12)23-19(29)26-8-7-25(18(28)11-26)10-17(27)24-16-6-3-13(21)9-15(16)22/h1-6,9H,7-8,10-11H2,(H,23,29)(H,24,27)
InChIKeyGLXVQAZNRXCETK-UHFFFAOYSA-N
MW467.27 g/mol
LogP3.04
Rot. Bonds4

About N-(4-bromophenyl)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide

N-(4-bromophenyl)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide (PubChem CID 50833001) has the molecular formula C19H17BrF2N4O3 and a molecular weight of 467.27 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
PubChem CID50833001
Molecular FormulaC19H17BrF2N4O3
Molecular Weight467.27 g/mol
Exact Mass466.05
IUPAC NameN-(4-bromophenyl)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
SMILESO=C(CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H17BrF2N4O3/c20-12-1-4-14(5-2-12)23-19(29)26-8-7-25(18(28)11-26)10-17(27)24-16-6-3-13(21)9-15(16)22/h1-6,9H,7-8,10-11H2,(H,23,29)(H,24,27)
InChIKeyGLXVQAZNRXCETK-UHFFFAOYSA-N
XLogP3.04
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.27
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromophenyl)-4-[2-(2-fluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50832820
N-(4-bromophenyl)-4-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50833014
N-(4-bromophenyl)-4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 93072599
4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-N-(4-fluorophenyl)-3-oxopiperazine-1-carboxamide
CID 93072588
N-(4-fluorophenyl)-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50832895
N-(4-fluorophenyl)-4-[2-(3-methylbutylamino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50831401
N-(4-bromophenyl)-3-oxo-4-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]piperazine-1-carboxamide
CID 93072611
N-(4-bromophenyl)-4-[2-[butyl(methyl)amino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50832959
N-(4-fluorophenyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50831344
N-(4-bromophenyl)-4-[2-[2-(2-methylpiperidin-1-yl)ethylamino]-2-oxoethyl]-3-oxopiperazine-1-carboxamide
CID 50832822
2-(4-bromophenyl)-N-(2,4-difluorophenyl)acetamide
CID 884138
N-(2-bromo-5-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 113255444

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of N-(4-bromophenyl)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide (CID 50833001) is N-(4-bromophenyl)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide is O=C(CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1=O)Nc1ccc(F)cc1F.
What is the InChIKey of N-(4-bromophenyl)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
The InChIKey is GLXVQAZNRXCETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF2N4O3/c20-12-1-4-14(5-2-12)23-19(29)26-8-7-25(18(28)11-26)10-17(27)24-16-6-3-13(21)9-15(16)22/h1-6,9H,7-8,10-11H2,(H,23,29)(H,24,27).
What are the key properties of N-(4-bromophenyl)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide?
N-(4-bromophenyl)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide has a molecular weight of 467.27 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 50833001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).