(3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione

C20H20F2N2O2 — CID 165423919

IUPAC(3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione
SMILESCc1ccc(F)c(CN2C(=O)CN(Cc3ccccc3)C(=O)[C@@H]2C)c1F
InChIInChI=1S/C20H20F2N2O2/c1-13-8-9-17(21)16(19(13)22)11-24-14(2)20(26)23(12-18(24)25)10-15-6-4-3-5-7-15/h3-9,14H,10-12H2,1-2H3/t14-/m0/s1
InChIKeyMMHRVDJVAGJQPD-AWEZNQCLSA-N
MW358.39 g/mol
LogP3.03
Rot. Bonds4

About (3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione

(3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione (PubChem CID 165423919) has the molecular formula C20H20F2N2O2 and a molecular weight of 358.39 g/mol. Its IUPAC name is (3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione
PubChem CID165423919
Molecular FormulaC20H20F2N2O2
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name(3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione
SMILESCc1ccc(F)c(CN2C(=O)CN(Cc3ccccc3)C(=O)[C@@H]2C)c1F
InChIInChI=1S/C20H20F2N2O2/c1-13-8-9-17(21)16(19(13)22)11-24-14(2)20(26)23(12-18(24)25)10-15-6-4-3-5-7-15/h3-9,14H,10-12H2,1-2H3/t14-/m0/s1
InChIKeyMMHRVDJVAGJQPD-AWEZNQCLSA-N
XLogP3.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-1-benzyl-4-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165424500
(3R)-4-[(2,6-difluorophenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
CID 165418043
(3S)-1-benzyl-4-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165423232
(3S)-1,4,7-tribenzyl-3-methyl-10-prop-2-ynyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 177116281
(3S)-4-[(2-fluoro-3-methylphenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
CID 165423143
(3S)-1-benzyl-3-methyl-4-(pyridin-2-ylmethyl)piperazine-2,5-dione
CID 165424137
(3R)-1-benzyl-3-methyl-4-(pyridin-2-ylmethyl)piperazine-2,5-dione
CID 164687936
(3S)-4-[(2,6-dimethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165419805
(3S)-1-benzyl-4-(3,3-dimethylbutyl)-3-methylpiperazine-2,5-dione
CID 165420575
(3R)-1-benzyl-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione
CID 165421787
(3R)-1-benzyl-3-methyl-4-[(4-methyl-1,3-thiazol-5-yl)methyl]piperazine-2,5-dione
CID 165426572
(3S)-1-benzyl-4-(2-cyclohexylethyl)-3-methylpiperazine-2,5-dione
CID 165426700

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione?
The IUPAC name of (3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione (CID 165423919) is (3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione?
The canonical SMILES for (3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione is Cc1ccc(F)c(CN2C(=O)CN(Cc3ccccc3)C(=O)[C@@H]2C)c1F.
What is the InChIKey of (3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione?
The InChIKey is MMHRVDJVAGJQPD-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20F2N2O2/c1-13-8-9-17(21)16(19(13)22)11-24-14(2)20(26)23(12-18(24)25)10-15-6-4-3-5-7-15/h3-9,14H,10-12H2,1-2H3/t14-/m0/s1.
What are the key properties of (3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione?
(3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione has a molecular weight of 358.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 165423919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).