(3S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione

C17H22ClFN2O2 — CID 165424181

IUPAC(3S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2c(F)cccc2Cl)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C17H22ClFN2O2/c1-4-20-10-16(22)21(15(17(20)23)8-11(2)3)9-12-13(18)6-5-7-14(12)19/h5-7,11,15H,4,8-10H2,1-3H3/t15-/m0/s1
InChIKeyYLHZSUFZGHOWEO-HNNXBMFYSA-N
MW340.83 g/mol
LogP3.08
Rot. Bonds5

About (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione

(3S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione (PubChem CID 165424181) has the molecular formula C17H22ClFN2O2 and a molecular weight of 340.83 g/mol. Its IUPAC name is (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione
PubChem CID165424181
Molecular FormulaC17H22ClFN2O2
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC Name(3S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2c(F)cccc2Cl)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C17H22ClFN2O2/c1-4-20-10-16(22)21(15(17(20)23)8-11(2)3)9-12-13(18)6-5-7-14(12)19/h5-7,11,15H,4,8-10H2,1-3H3/t15-/m0/s1
InChIKeyYLHZSUFZGHOWEO-HNNXBMFYSA-N
XLogP3.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-ethyl-3-(2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 164689439
(4S)-3-[(2-chloro-6-fluorophenyl)methyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 72874240
1-[(2-chloro-6-fluorophenyl)methyl]-3-propylpiperazine-2,5-dione
CID 64880744
1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64881774
6-tert-butyl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine-2,5-dione
CID 64881245
1-[(2-chloro-3-fluorophenyl)methyl]-3-(2-methylpropyl)piperazine-2,5-dione
CID 115984519
(3R)-4-[(2,6-difluorophenyl)methyl]-3-methyl-1-(2-phenylethyl)piperazine-2,5-dione
CID 165418043
1-[(2-chloro-6-fluorophenyl)methyl]pyrrole-2,5-dione
CID 82117290
3-butan-2-yl-1-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 64834310
1-[(2-chloro-6-fluorophenyl)methyl]-3-(chloromethyl)azetidine
CID 130531122
1-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydroindole
CID 22199924
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-methylacetamide
CID 46490768

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione?
The IUPAC name of (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione (CID 165424181) is (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione?
The canonical SMILES for (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione is CCN1CC(=O)N(Cc2c(F)cccc2Cl)[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione?
The InChIKey is YLHZSUFZGHOWEO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22ClFN2O2/c1-4-20-10-16(22)21(15(17(20)23)8-11(2)3)9-12-13(18)6-5-7-14(12)19/h5-7,11,15H,4,8-10H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione?
(3S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione has a molecular weight of 340.83 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2-chloro-6-fluorophenyl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 165424181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).