(3S,6S)-1,3,6-trimethyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

C15H17F3N2O2 — CID 165420173

IUPAC(3S,6S)-1,3,6-trimethyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESC[C@H]1C(=O)N(Cc2ccccc2C(F)(F)F)[C@@H](C)C(=O)N1C
InChIInChI=1S/C15H17F3N2O2/c1-9-14(22)20(10(2)13(21)19(9)3)8-11-6-4-5-7-12(11)15(16,17)18/h4-7,9-10H,8H2,1-3H3/t9-,10-/m0/s1
InChIKeyKDDNFZFXEGZLTC-UWVGGRQHSA-N
MW314.31 g/mol
LogP2.28
Rot. Bonds2

About (3S,6S)-1,3,6-trimethyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

(3S,6S)-1,3,6-trimethyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 165420173) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is (3S,6S)-1,3,6-trimethyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-1,3,6-trimethyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID165420173
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name(3S,6S)-1,3,6-trimethyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESC[C@H]1C(=O)N(Cc2ccccc2C(F)(F)F)[C@@H](C)C(=O)N1C
InChIInChI=1S/C15H17F3N2O2/c1-9-14(22)20(10(2)13(21)19(9)3)8-11-6-4-5-7-12(11)15(16,17)18/h4-7,9-10H,8H2,1-3H3/t9-,10-/m0/s1
InChIKeyKDDNFZFXEGZLTC-UWVGGRQHSA-N
XLogP2.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 71977050
(3S)-1-ethyl-3-(2-methylpropyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 164689439
N-methyl-2-[[2-(trifluoromethyl)phenyl]methylamino]acetamide
CID 43214376
5-(2-methoxyethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 171141808
N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 14509279
(3S,6S)-1-[(3-chloro-4-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione
CID 165425030
(3S,6S)-1-[(4-chloro-3-fluorophenyl)methyl]-3,4,6-trimethylpiperazine-2,5-dione
CID 165422133
ethyl (2R)-5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
CID 66644833
1-(trifluoromethyl)-2-[[2-(trifluoromethyl)phenyl]methylsulfinylmethyl]benzene
CID 154703356
8-methyl-3-[[2-(trifluoromethyl)phenyl]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2578417
2-[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]acetic acid
CID 175838472
1-[[2-(trifluoromethyl)phenyl]methyl]-7,7a-dihydroindole-2,3-dione
CID 69108604

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1,3,6-trimethyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of (3S,6S)-1,3,6-trimethyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (CID 165420173) is (3S,6S)-1,3,6-trimethyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-1,3,6-trimethyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-1,3,6-trimethyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is C[C@H]1C(=O)N(Cc2ccccc2C(F)(F)F)[C@@H](C)C(=O)N1C.
What is the InChIKey of (3S,6S)-1,3,6-trimethyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is KDDNFZFXEGZLTC-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-9-14(22)20(10(2)13(21)19(9)3)8-11-6-4-5-7-12(11)15(16,17)18/h4-7,9-10H,8H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of (3S,6S)-1,3,6-trimethyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
(3S,6S)-1,3,6-trimethyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 314.31 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1,3,6-trimethyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 165420173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).