formic acid;(3S)-1-(2-methoxyethyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

C17H21F3N2O5 — CID 166599576

IUPACformic acid;(3S)-1-(2-methoxyethyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCOCCN1CC(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@@H](C)C1=O.O=CO
InChIInChI=1S/C16H19F3N2O3.CH2O2/c1-11-15(23)20(7-8-24-2)10-14(22)21(11)9-12-3-5-13(6-4-12)16(17,18)19;2-1-3/h3-6,11H,7-10H2,1-2H3;1H,(H,2,3)/t11-;/m0./s1
InChIKeyYBQXRVLJFZYLMJ-MERQFXBCSA-N
MW390.36 g/mol
LogP1.61
Rot. Bonds5

About formic acid;(3S)-1-(2-methoxyethyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

formic acid;(3S)-1-(2-methoxyethyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 166599576) has the molecular formula C17H21F3N2O5 and a molecular weight of 390.36 g/mol. Its IUPAC name is formic acid;(3S)-1-(2-methoxyethyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Nameformic acid;(3S)-1-(2-methoxyethyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID166599576
Molecular FormulaC17H21F3N2O5
Molecular Weight390.36 g/mol
Exact Mass390.14
IUPAC Nameformic acid;(3S)-1-(2-methoxyethyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCOCCN1CC(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@@H](C)C1=O.O=CO
InChIInChI=1S/C16H19F3N2O3.CH2O2/c1-11-15(23)20(7-8-24-2)10-14(22)21(11)9-12-3-5-13(6-4-12)16(17,18)19;2-1-3/h3-6,11H,7-10H2,1-2H3;1H,(H,2,3)/t11-;/m0./s1
InChIKeyYBQXRVLJFZYLMJ-MERQFXBCSA-N
XLogP1.61
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;(3S)-1-(2-methoxyethyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of formic acid;(3S)-1-(2-methoxyethyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (CID 166599576) is formic acid;(3S)-1-(2-methoxyethyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for formic acid;(3S)-1-(2-methoxyethyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for formic acid;(3S)-1-(2-methoxyethyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is COCCN1CC(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@@H](C)C1=O.O=CO.
What is the InChIKey of formic acid;(3S)-1-(2-methoxyethyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is YBQXRVLJFZYLMJ-MERQFXBCSA-N. The full InChI is InChI=1S/C16H19F3N2O3.CH2O2/c1-11-15(23)20(7-8-24-2)10-14(22)21(11)9-12-3-5-13(6-4-12)16(17,18)19;2-1-3/h3-6,11H,7-10H2,1-2H3;1H,(H,2,3)/t11-;/m0./s1.
What are the key properties of formic acid;(3S)-1-(2-methoxyethyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
formic acid;(3S)-1-(2-methoxyethyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 390.36 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(3S)-1-(2-methoxyethyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 166599576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).