(3R)-1-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione

C16H18F3N3O4S — CID 41156767

IUPAC(3R)-1-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
SMILESCN1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C1=O
InChIInChI=1S/C16H18F3N3O4S/c1-20-14(23)10-13(15(20)24)21-5-7-22(8-6-21)27(25,26)12-4-2-3-11(9-12)16(17,18)19/h2-4,9,13H,5-8,10H2,1H3/t13-/m1/s1
InChIKeyYQNHCIIBCUOOQV-CYBMUJFWSA-N
MW405.40 g/mol
LogP0.77
Rot. Bonds3

About (3R)-1-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione

(3R)-1-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 41156767) has the molecular formula C16H18F3N3O4S and a molecular weight of 405.40 g/mol. Its IUPAC name is (3R)-1-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID41156767
Molecular FormulaC16H18F3N3O4S
Molecular Weight405.40 g/mol
Exact Mass405.10
IUPAC Name(3R)-1-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione
SMILESCN1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C1=O
InChIInChI=1S/C16H18F3N3O4S/c1-20-14(23)10-13(15(20)24)21-5-7-22(8-6-21)27(25,26)12-4-2-3-11(9-12)16(17,18)19/h2-4,9,13H,5-8,10H2,1H3/t13-/m1/s1
InChIKeyYQNHCIIBCUOOQV-CYBMUJFWSA-N
XLogP0.77
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione (CID 41156767) is (3R)-1-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione is CN1C(=O)C[C@@H](N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C1=O.
What is the InChIKey of (3R)-1-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is YQNHCIIBCUOOQV-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18F3N3O4S/c1-20-14(23)10-13(15(20)24)21-5-7-22(8-6-21)27(25,26)12-4-2-3-11(9-12)16(17,18)19/h2-4,9,13H,5-8,10H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-1-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione?
(3R)-1-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 405.40 g/mol, XLogP of 0.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-methyl-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 41156767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).