N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C24H28FN3O3 — CID 7774591

IUPACN-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)[C@@H](NC(=O)c3ccc(F)cc3)C(C)C)CC2)cc1
InChIInChI=1S/C24H28FN3O3/c1-16(2)22(26-23(30)19-4-8-20(25)9-5-19)24(31)28-14-12-27(13-15-28)21-10-6-18(7-11-21)17(3)29/h4-11,16,22H,12-15H2,1-3H3,(H,26,30)/t22-/m0/s1
InChIKeyJSBULIVXRPVOSH-QFIPXVFZSA-N
MW425.50 g/mol
LogP3.13
Rot. Bonds6

About N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 7774591) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID7774591
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC NameN-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(=O)c1ccc(N2CCN(C(=O)[C@@H](NC(=O)c3ccc(F)cc3)C(C)C)CC2)cc1
InChIInChI=1S/C24H28FN3O3/c1-16(2)22(26-23(30)19-4-8-20(25)9-5-19)24(31)28-14-12-27(13-15-28)21-10-6-18(7-11-21)17(3)29/h4-11,16,22H,12-15H2,1-3H3,(H,26,30)/t22-/m0/s1
InChIKeyJSBULIVXRPVOSH-QFIPXVFZSA-N
XLogP3.13
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 87029912
N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 55340987
N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 4787046
4-fluoro-N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]benzamide
CID 9104538
4-fluoro-N-[(2S)-1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9268556
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112763187
2-chloro-N-[1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 87029935
N-[1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55435428
4-fluoro-N-[3-methyl-1-oxo-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]butan-2-yl]benzamide
CID 51289845
4-tert-butyl-N-[(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944109
1-[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251061
2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide
CID 78511668

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 7774591) is N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is CC(=O)c1ccc(N2CCN(C(=O)[C@@H](NC(=O)c3ccc(F)cc3)C(C)C)CC2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is JSBULIVXRPVOSH-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-16(2)22(26-23(30)19-4-8-20(25)9-5-19)24(31)28-14-12-27(13-15-28)21-10-6-18(7-11-21)17(3)29/h4-11,16,22H,12-15H2,1-3H3,(H,26,30)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 425.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 7774591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).