N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide

C24H28FN3O3 — CID 42706708

IUPACN-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide
SMILESCC(C)C(NC(=O)c1cccc(F)c1)C(=O)N1CCN(C(=O)c2ccccc2)C(C)C1
InChIInChI=1S/C24H28FN3O3/c1-16(2)21(26-22(29)19-10-7-11-20(25)14-19)24(31)27-12-13-28(17(3)15-27)23(30)18-8-5-4-6-9-18/h4-11,14,16-17,21H,12-13,15H2,1-3H3,(H,26,29)
InChIKeyAMVKGGHACGRKKH-UHFFFAOYSA-N
MW425.50 g/mol
LogP2.95
Rot. Bonds5

About N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide

N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide (PubChem CID 42706708) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide
PubChem CID42706708
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC NameN-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide
SMILESCC(C)C(NC(=O)c1cccc(F)c1)C(=O)N1CCN(C(=O)c2ccccc2)C(C)C1
InChIInChI=1S/C24H28FN3O3/c1-16(2)21(26-22(29)19-10-7-11-20(25)14-19)24(31)27-12-13-28(17(3)15-27)23(30)18-8-5-4-6-9-18/h4-11,14,16-17,21H,12-13,15H2,1-3H3,(H,26,29)
InChIKeyAMVKGGHACGRKKH-UHFFFAOYSA-N
XLogP2.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]naphthalene-2-carboxamide
CID 42706655
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 42706699
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-(3-bromophenyl)urea
CID 42706719
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-[2-(trifluoromethyl)phenyl]urea
CID 42706717
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]benzenesulfonamide
CID 42706723
1-[1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea
CID 42706587
1-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]-3-(2,4-difluorophenyl)urea
CID 42707714
N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
CID 42706653
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
1-[1-[4-(3-cyclopentylpropanoyl)-3-methylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(3-fluorophenyl)urea
CID 42708578
2-chloro-N-[3-methyl-1-[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]-1-oxobutan-2-yl]-4-nitrobenzamide
CID 42706651
3-fluoro-N-[3-methyl-1-oxo-1-(1-phenylethylamino)butan-2-yl]benzamide
CID 42703749

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide (CID 42706708) is N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide is CC(C)C(NC(=O)c1cccc(F)c1)C(=O)N1CCN(C(=O)c2ccccc2)C(C)C1.
What is the InChIKey of N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide?
The InChIKey is AMVKGGHACGRKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-16(2)21(26-22(29)19-10-7-11-20(25)14-19)24(31)27-12-13-28(17(3)15-27)23(30)18-8-5-4-6-9-18/h4-11,14,16-17,21H,12-13,15H2,1-3H3,(H,26,29).
What are the key properties of N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide?
N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide has a molecular weight of 425.50 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-benzoyl-3-methylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 42706708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).