(3S)-4-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione

C21H23FN2O2 — CID 165423143

IUPAC(3S)-4-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
SMILESCc1cccc(CN2C(=O)CN(CCc3ccccc3)C(=O)[C@@H]2C)c1F
InChIInChI=1S/C21H23FN2O2/c1-15-7-6-10-18(20(15)22)13-24-16(2)21(26)23(14-19(24)25)12-11-17-8-4-3-5-9-17/h3-10,16H,11-14H2,1-2H3/t16-/m0/s1
InChIKeyKQWJSRVEVKXWII-INIZCTEOSA-N
MW354.43 g/mol
LogP2.94
Rot. Bonds5

About (3S)-4-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione

(3S)-4-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione (PubChem CID 165423143) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is (3S)-4-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
PubChem CID165423143
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name(3S)-4-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
SMILESCc1cccc(CN2C(=O)CN(CCc3ccccc3)C(=O)[C@@H]2C)c1F
InChIInChI=1S/C21H23FN2O2/c1-15-7-6-10-18(20(15)22)13-24-16(2)21(26)23(14-19(24)25)12-11-17-8-4-3-5-9-17/h3-10,16H,11-14H2,1-2H3/t16-/m0/s1
InChIKeyKQWJSRVEVKXWII-INIZCTEOSA-N
XLogP2.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-4-[(2,6-difluorophenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
CID 165418043
(3R)-3-methyl-1-(2-phenylethyl)-4-(3-phenylpropyl)piperazine-2,5-dione
CID 165419017
(3R)-4-(4-fluorobutyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
CID 165425719
(3S)-3-methyl-4-(4-methylpent-3-enyl)-1-(2-phenylethyl)piperazine-2,5-dione
CID 165428608
(3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165423919
(3S)-4-(cyclohexylmethyl)-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
CID 164689037
(3S)-3-methyl-4-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-(2-phenylethyl)piperazine-2,5-dione
CID 164691531
(3R)-1-benzyl-4-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165424500
(3S)-1-benzyl-4-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165423232
(3S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione;formic acid
CID 166598811
(3R)-3-methyl-4-[(2-phenylphenyl)methyl]-1-propylpiperazine-2,5-dione
CID 165420358
(3S)-3-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(2-phenylethyl)piperazine-2,5-dione
CID 165421262

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione?
The IUPAC name of (3S)-4-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione (CID 165423143) is (3S)-4-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-4-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione?
The canonical SMILES for (3S)-4-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione is Cc1cccc(CN2C(=O)CN(CCc3ccccc3)C(=O)[C@@H]2C)c1F.
What is the InChIKey of (3S)-4-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione?
The InChIKey is KQWJSRVEVKXWII-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-15-7-6-10-18(20(15)22)13-24-16(2)21(26)23(14-19(24)25)12-11-17-8-4-3-5-9-17/h3-10,16H,11-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-4-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione?
(3S)-4-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione has a molecular weight of 354.43 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione is sourced from PubChem (CID 165423143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).