4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-N,N-dimethylpiperazine-1-carboxamide

C16H22BrFN4O2 — CID 55682508

IUPAC4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCC(C(=O)Nc1ccc(Br)cc1F)N1CCN(C(=O)N(C)C)CC1
InChIInChI=1S/C16H22BrFN4O2/c1-11(15(23)19-14-5-4-12(17)10-13(14)18)21-6-8-22(9-7-21)16(24)20(2)3/h4-5,10-11H,6-9H2,1-3H3,(H,19,23)
InChIKeyLYCQKTHAMLELBV-UHFFFAOYSA-N
MW401.28 g/mol
LogP2.21
Rot. Bonds3

About 4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-N,N-dimethylpiperazine-1-carboxamide

4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 55682508) has the molecular formula C16H22BrFN4O2 and a molecular weight of 401.28 g/mol. Its IUPAC name is 4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID55682508
Molecular FormulaC16H22BrFN4O2
Molecular Weight401.28 g/mol
Exact Mass400.09
IUPAC Name4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCC(C(=O)Nc1ccc(Br)cc1F)N1CCN(C(=O)N(C)C)CC1
InChIInChI=1S/C16H22BrFN4O2/c1-11(15(23)19-14-5-4-12(17)10-13(14)18)21-6-8-22(9-7-21)16(24)20(2)3/h4-5,10-11H,6-9H2,1-3H3,(H,19,23)
InChIKeyLYCQKTHAMLELBV-UHFFFAOYSA-N
XLogP2.21
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-N,N-dimethylpiperazine-1-carboxamide with MolForge

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Related Compounds

(2R)-N-(4-bromo-2-fluorophenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 9444011
(2S)-N-(4-bromo-2-fluorophenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]propanamide
CID 30735387
N-(4-bromo-2-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 46631128
N-(4-bromo-2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 46562896
(2R)-N-(2,4-dibromophenyl)-2-[4-[(2S)-1-hydroxypropan-2-yl]piperazin-1-yl]propanamide
CID 96528519
2-amino-N-(4-bromo-2-fluorophenyl)propanamide
CID 24708230
3-(4-bromo-2-fluorophenyl)-1,1-dimethylurea
CID 110460006
N,N-dimethyl-4-[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]piperazine-1-carboxamide
CID 86984071
(2S)-2-(azepan-1-yl)-N-(4-chloro-2-fluorophenyl)propanamide
CID 9249888
3-(4-bromo-2-fluoroanilino)-2-methyl-3-oxopropanoic acid
CID 114897183
N-(4-bromo-2-fluorophenyl)-2-methylbutanamide
CID 4635921
2-[4-(5-bromo-2-fluorobenzoyl)piperazin-1-yl]-N-cyclopropylpropanamide
CID 51299634

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-N,N-dimethylpiperazine-1-carboxamide (CID 55682508) is 4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-N,N-dimethylpiperazine-1-carboxamide is CC(C(=O)Nc1ccc(Br)cc1F)N1CCN(C(=O)N(C)C)CC1.
What is the InChIKey of 4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is LYCQKTHAMLELBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN4O2/c1-11(15(23)19-14-5-4-12(17)10-13(14)18)21-6-8-22(9-7-21)16(24)20(2)3/h4-5,10-11H,6-9H2,1-3H3,(H,19,23).
What are the key properties of 4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-N,N-dimethylpiperazine-1-carboxamide?
4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 401.28 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 55682508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).