(3S)-1-ethyl-3-(2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

C18H23F3N2O2 — CID 164689439

IUPAC(3S)-1-ethyl-3-(2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C18H23F3N2O2/c1-4-22-11-16(24)23(15(17(22)25)9-12(2)3)10-13-7-5-6-8-14(13)18(19,20)21/h5-8,12,15H,4,9-11H2,1-3H3/t15-/m0/s1
InChIKeyDCIHCKXVJIPRPM-HNNXBMFYSA-N
MW356.39 g/mol
LogP3.31
Rot. Bonds5

About (3S)-1-ethyl-3-(2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

(3S)-1-ethyl-3-(2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 164689439) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is (3S)-1-ethyl-3-(2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-ethyl-3-(2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID164689439
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name(3S)-1-ethyl-3-(2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCCN1CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C18H23F3N2O2/c1-4-22-11-16(24)23(15(17(22)25)9-12(2)3)10-13-7-5-6-8-14(13)18(19,20)21/h5-8,12,15H,4,9-11H2,1-3H3/t15-/m0/s1
InChIKeyDCIHCKXVJIPRPM-HNNXBMFYSA-N
XLogP3.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-(2-methylpropyl)piperazine-2,5-dione
CID 164697575
(3S)-1-ethyl-3-(2-methylpropyl)-4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-2,5-dione
CID 165421150
(3S)-1-ethyl-3-(2-methylpropyl)-4-(1,3-thiazol-4-ylmethyl)piperazine-2,5-dione
CID 165421657
1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione
CID 79515562
(3S,6S)-1,3,6-trimethyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 165420173
3,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 71977050
ethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 66644833
2-(2-methylpropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 154227419
(4R)-4-[[(E)-2-methylbut-2-enyl]amino]-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 42245610
N-[(3S)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 42095587
2-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]acetic acid
CID 175838472
1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2,4-dione
CID 79517938

Frequently Asked Questions

What is the IUPAC name of (3S)-1-ethyl-3-(2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of (3S)-1-ethyl-3-(2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (CID 164689439) is (3S)-1-ethyl-3-(2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-ethyl-3-(2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for (3S)-1-ethyl-3-(2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is CCN1CC(=O)N(Cc2ccccc2C(F)(F)F)[C@@H](CC(C)C)C1=O.
What is the InChIKey of (3S)-1-ethyl-3-(2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is DCIHCKXVJIPRPM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-4-22-11-16(24)23(15(17(22)25)9-12(2)3)10-13-7-5-6-8-14(13)18(19,20)21/h5-8,12,15H,4,9-11H2,1-3H3/t15-/m0/s1.
What are the key properties of (3S)-1-ethyl-3-(2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
(3S)-1-ethyl-3-(2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 356.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-ethyl-3-(2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 164689439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).