4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide

C24H30FN3O2 — CID 9162523

IUPAC4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide
SMILESCc1ccccc1CN1CCN(C(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)CC1
InChIInChI=1S/C24H30FN3O2/c1-17(2)22(26-23(29)19-8-10-21(25)11-9-19)24(30)28-14-12-27(13-15-28)16-20-7-5-4-6-18(20)3/h4-11,17,22H,12-16H2,1-3H3,(H,26,29)/t22-/m0/s1
InChIKeyAUUNJLTXZSFOFW-QFIPXVFZSA-N
MW411.52 g/mol
LogP3.23
Rot. Bonds6

About 4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide

4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide (PubChem CID 9162523) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is 4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide
PubChem CID9162523
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide
SMILESCc1ccccc1CN1CCN(C(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)CC1
InChIInChI=1S/C24H30FN3O2/c1-17(2)22(26-23(29)19-8-10-21(25)11-9-19)24(30)28-14-12-27(13-15-28)16-20-7-5-4-6-18(20)3/h4-11,17,22H,12-16H2,1-3H3,(H,26,29)/t22-/m0/s1
InChIKeyAUUNJLTXZSFOFW-QFIPXVFZSA-N
XLogP3.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]acetamide
CID 8641727
4-fluoro-N'-[(2R)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]propanoyl]benzohydrazide
CID 9441563
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801675
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46523708
N-[1-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55495370
ethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46426648
4-fluoro-N-[(2S)-3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl]benzamide
CID 9104538
2-methyl-N-[(2S)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 9226292
2-fluoro-1-[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]piperazin-1-yl]propan-1-one
CID 154706420
4-fluoro-N-[1-(2-methylphenyl)propan-2-yl]benzamide
CID 47296505
4-methyl-N-[3-methyl-1-[4-(2-methylpropanoyl)piperazin-1-yl]-1-oxobutan-2-yl]benzamide
CID 18159891
N-[(2S)-1-[4-(4-acetylphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7774591

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide (CID 9162523) is 4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide is Cc1ccccc1CN1CCN(C(=O)[C@@H](NC(=O)c2ccc(F)cc2)C(C)C)CC1.
What is the InChIKey of 4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide?
The InChIKey is AUUNJLTXZSFOFW-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-17(2)22(26-23(29)19-8-10-21(25)11-9-19)24(30)28-14-12-27(13-15-28)16-20-7-5-4-6-18(20)3/h4-11,17,22H,12-16H2,1-3H3,(H,26,29)/t22-/m0/s1.
What are the key properties of 4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide?
4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide has a molecular weight of 411.52 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(2S)-3-methyl-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 9162523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).