(5S)-4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one

C20H22F2N2O — CID 96573671

IUPAC(5S)-4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
SMILESCc1ccccc1N1C[C@H](C)N(Cc2ccc(C)c(F)c2F)CC1=O
InChIInChI=1S/C20H22F2N2O/c1-13-6-4-5-7-17(13)24-10-15(3)23(12-18(24)25)11-16-9-8-14(2)19(21)20(16)22/h4-9,15H,10-12H2,1-3H3/t15-/m0/s1
InChIKeyCZEBBTABQLDSSR-HNNXBMFYSA-N
MW344.41 g/mol
LogP3.82
Rot. Bonds3

About (5S)-4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one

(5S)-4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one (PubChem CID 96573671) has the molecular formula C20H22F2N2O and a molecular weight of 344.41 g/mol. Its IUPAC name is (5S)-4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one.

Molecular Properties

Compound Name(5S)-4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
PubChem CID96573671
Molecular FormulaC20H22F2N2O
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(5S)-4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one
SMILESCc1ccccc1N1C[C@H](C)N(Cc2ccc(C)c(F)c2F)CC1=O
InChIInChI=1S/C20H22F2N2O/c1-13-6-4-5-7-17(13)24-10-15(3)23(12-18(24)25)11-16-9-8-14(2)19(21)20(16)22/h4-9,15H,10-12H2,1-3H3/t15-/m0/s1
InChIKeyCZEBBTABQLDSSR-HNNXBMFYSA-N
XLogP3.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-3-[[(2R)-2-methyl-4-(2-methylphenyl)-5-oxopiperazin-1-yl]methyl]quinolin-2-one
CID 96576866
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CID 70769346
(5R)-4-(3,5-difluorobenzoyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one
CID 96578225
4-(3,5-difluorobenzoyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one
CID 70759120
(5R)-5-methyl-1-(2-methylphenyl)-4-(2-methylsulfanylbenzoyl)piperazin-2-one
CID 96573227
2-[(5R)-4-[[2-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile
CID 96571747
(3S)-3-methyl-1-(2-methylphenyl)-4-[(2-methylphenyl)methyl]piperazin-2-one
CID 93321370
(5S)-5-methyl-1-(2-methylphenyl)-4-(1-methyl-3-propan-2-ylpyrazole-5-carbonyl)piperazin-2-one
CID 96574311
2-(2-methylphenyl)-3-[(2,3,4-trifluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 3781993
4-[2-(2,6-difluorophenyl)acetyl]-1-(2-methylphenyl)piperazin-2-one
CID 70746172
(5S)-4-(2-methoxy-5-methylbenzoyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one
CID 96575127
1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)methyl]-5-methylpiperazin-2-one
CID 70706283

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one?
The IUPAC name of (5S)-4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one (CID 96573671) is (5S)-4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one.
What is the SMILES notation for (5S)-4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one?
The canonical SMILES for (5S)-4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one is Cc1ccccc1N1C[C@H](C)N(Cc2ccc(C)c(F)c2F)CC1=O.
What is the InChIKey of (5S)-4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one?
The InChIKey is CZEBBTABQLDSSR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22F2N2O/c1-13-6-4-5-7-17(13)24-10-15(3)23(12-18(24)25)11-16-9-8-14(2)19(21)20(16)22/h4-9,15H,10-12H2,1-3H3/t15-/m0/s1.
What are the key properties of (5S)-4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one?
(5S)-4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one has a molecular weight of 344.41 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(2,3-difluoro-4-methylphenyl)methyl]-5-methyl-1-(2-methylphenyl)piperazin-2-one is sourced from PubChem (CID 96573671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).