(3S)-3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione

C12H14F3N3O2S — CID 99843521

IUPAC(3S)-3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione
SMILESCc1ncc(CN(C)[C@H]2CC(=O)N(CC(F)(F)F)C2=O)s1
InChIInChI=1S/C12H14F3N3O2S/c1-7-16-4-8(21-7)5-17(2)9-3-10(19)18(11(9)20)6-12(13,14)15/h4,9H,3,5-6H2,1-2H3/t9-/m0/s1
InChIKeyVQUZVNSSFRHHER-VIFPVBQESA-N
MW321.32 g/mol
LogP1.57
Rot. Bonds4

About (3S)-3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione

(3S)-3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione (PubChem CID 99843521) has the molecular formula C12H14F3N3O2S and a molecular weight of 321.32 g/mol. Its IUPAC name is (3S)-3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione
PubChem CID99843521
Molecular FormulaC12H14F3N3O2S
Molecular Weight321.32 g/mol
Exact Mass321.08
IUPAC Name(3S)-3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione
SMILESCc1ncc(CN(C)[C@H]2CC(=O)N(CC(F)(F)F)C2=O)s1
InChIInChI=1S/C12H14F3N3O2S/c1-7-16-4-8(21-7)5-17(2)9-3-10(19)18(11(9)20)6-12(13,14)15/h4,9H,3,5-6H2,1-2H3/t9-/m0/s1
InChIKeyVQUZVNSSFRHHER-VIFPVBQESA-N
XLogP1.57
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.57
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 (3S)-3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione (CID 99843521) is (3S)-3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione is Cc1ncc(CN(C)[C@H]2CC(=O)N(CC(F)(F)F)C2=O)s1.
What is the InChIKey of (3S)-3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione?
The InChIKey is VQUZVNSSFRHHER-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14F3N3O2S/c1-7-16-4-8(21-7)5-17(2)9-3-10(19)18(11(9)20)6-12(13,14)15/h4,9H,3,5-6H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione?
(3S)-3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione has a molecular weight of 321.32 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 99843521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).