N-[1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

C25H30FN3O3 — CID 55435428

IUPACN-[1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)C(NC(=O)c3ccc(C)cc3)C(C)C)CC2)c(F)c1
InChIInChI=1S/C25H30FN3O3/c1-16(2)23(27-24(31)19-7-5-17(3)6-8-19)25(32)29-13-11-28(12-14-29)22-10-9-20(18(4)30)15-21(22)26/h5-10,15-16,23H,11-14H2,1-4H3,(H,27,31)
InChIKeyNVTSSEASHRYAIH-UHFFFAOYSA-N
MW439.53 g/mol
LogP3.44
Rot. Bonds6

About N-[1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide

N-[1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (PubChem CID 55435428) has the molecular formula C25H30FN3O3 and a molecular weight of 439.53 g/mol. Its IUPAC name is N-[1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
PubChem CID55435428
Molecular FormulaC25H30FN3O3
Molecular Weight439.53 g/mol
Exact Mass439.23
IUPAC NameN-[1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)C(NC(=O)c3ccc(C)cc3)C(C)C)CC2)c(F)c1
InChIInChI=1S/C25H30FN3O3/c1-16(2)23(27-24(31)19-7-5-17(3)6-8-19)25(32)29-13-11-28(12-14-29)22-10-9-20(18(4)30)15-21(22)26/h5-10,15-16,23H,11-14H2,1-4H3,(H,27,31)
InChIKeyNVTSSEASHRYAIH-UHFFFAOYSA-N
XLogP3.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 18159891
(2R)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-aminopropan-1-one;dihydrochloride
CID 119836978
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7774591
N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 87029912
N-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55551043
4-methyl-N-[3-methyl-1-oxo-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]benzamide
CID 74292426
N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55340987
4-methyl-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-2-yl]benzamide
CID 51289843
4-(4-acetyl-2-fluorophenyl)-N-(6-methylheptan-2-yl)piperazine-1-carboxamide
CID 42954156
4-(1-adamantyl)-N-[1-[4-(2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 15994700
1-[3-fluoro-4-[4-(3-methylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 18098126
N-[(2S)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 2109061

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The IUPAC name of N-[1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide (CID 55435428) is N-[1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is CC(=O)c1ccc(N2CCN(C(=O)C(NC(=O)c3ccc(C)cc3)C(C)C)CC2)c(F)c1.
What is the InChIKey of N-[1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
The InChIKey is NVTSSEASHRYAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3/c1-16(2)23(27-24(31)19-7-5-17(3)6-8-19)25(32)29-13-11-28(12-14-29)22-10-9-20(18(4)30)15-21(22)26/h5-10,15-16,23H,11-14H2,1-4H3,(H,27,31).
What are the key properties of N-[1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide?
N-[1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide has a molecular weight of 439.53 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide is sourced from PubChem (CID 55435428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).