(3S)-4-[(1-benzylimidazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione

C23H23FN4O2 — CID 165424252

IUPAC(3S)-4-[(1-benzylimidazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
SMILESC[C@H]1C(=O)N(Cc2cccc(F)c2)CC(=O)N1Cc1nccn1Cc1ccccc1
InChIInChI=1S/C23H23FN4O2/c1-17-23(30)27(14-19-8-5-9-20(24)12-19)16-22(29)28(17)15-21-25-10-11-26(21)13-18-6-3-2-4-7-18/h2-12,17H,13-16H2,1H3/t17-/m0/s1
InChIKeyOKMTVOLLLGVYFR-KRWDZBQOSA-N
MW406.46 g/mol
LogP2.83
Rot. Bonds6

About (3S)-4-[(1-benzylimidazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione

(3S)-4-[(1-benzylimidazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione (PubChem CID 165424252) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is (3S)-4-[(1-benzylimidazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[(1-benzylimidazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
PubChem CID165424252
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name(3S)-4-[(1-benzylimidazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
SMILESC[C@H]1C(=O)N(Cc2cccc(F)c2)CC(=O)N1Cc1nccn1Cc1ccccc1
InChIInChI=1S/C23H23FN4O2/c1-17-23(30)27(14-19-8-5-9-20(24)12-19)16-22(29)28(17)15-21-25-10-11-26(21)13-18-6-3-2-4-7-18/h2-12,17H,13-16H2,1H3/t17-/m0/s1
InChIKeyOKMTVOLLLGVYFR-KRWDZBQOSA-N
XLogP2.83
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-benzyl-4-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165423232
(3S)-1-[(3-fluorophenyl)methyl]-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-3-methylpiperazine-2,5-dione
CID 165428167
(3S)-1-[(3-fluorophenyl)methyl]-4-(3-hydroxypropyl)-3-methylpiperazine-2,5-dione
CID 165424719
(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)-1-benzyl-4-[[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methylpiperazine-2,5-dione
CID 165420938
(3S)-1-[(4-methoxyphenyl)methyl]-3-methyl-4-[(1-methylimidazol-2-yl)methyl]piperazine-2,5-dione
CID 165421540
(3R)-1-benzyl-4-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165424500
1-[(3-fluorophenyl)methyl]aziridin-2-one
CID 88919956
(3S)-1-benzyl-4-[(2,6-difluoro-3-methylphenyl)methyl]-3-methylpiperazine-2,5-dione
CID 165423919
[1-[(3-fluorophenyl)methyl]imidazol-2-yl]methanamine
CID 62223886
(3R)-1-benzyl-3-methyl-4-[(1-methylpyrazol-4-yl)methyl]piperazine-2,5-dione
CID 165421787

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(1-benzylimidazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione?
The IUPAC name of (3S)-4-[(1-benzylimidazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione (CID 165424252) is (3S)-4-[(1-benzylimidazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione.
What is the SMILES notation for (3S)-4-[(1-benzylimidazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione?
The canonical SMILES for (3S)-4-[(1-benzylimidazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione is C[C@H]1C(=O)N(Cc2cccc(F)c2)CC(=O)N1Cc1nccn1Cc1ccccc1.
What is the InChIKey of (3S)-4-[(1-benzylimidazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione?
The InChIKey is OKMTVOLLLGVYFR-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-17-23(30)27(14-19-8-5-9-20(24)12-19)16-22(29)28(17)15-21-25-10-11-26(21)13-18-6-3-2-4-7-18/h2-12,17H,13-16H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-4-[(1-benzylimidazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione?
(3S)-4-[(1-benzylimidazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione has a molecular weight of 406.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(1-benzylimidazol-2-yl)methyl]-1-[(3-fluorophenyl)methyl]-3-methylpiperazine-2,5-dione is sourced from PubChem (CID 165424252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).