1,4-dimethyl-2,5-dioxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

C10H9F3N4O3S — CID 139526786

IUPAC1,4-dimethyl-2,5-dioxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCC1C(=O)N(C)C(=O)C1C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H9F3N4O3S/c1-3-4(7(20)17(2)6(3)19)5(18)14-9-16-15-8(21-9)10(11,12)13/h3-4H,1-2H3,(H,14,16,18)
InChIKeyPOCLLGPCVREHKE-UHFFFAOYSA-N
MW322.27 g/mol
LogP0.75
Rot. Bonds2

About 1,4-dimethyl-2,5-dioxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

1,4-dimethyl-2,5-dioxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 139526786) has the molecular formula C10H9F3N4O3S and a molecular weight of 322.27 g/mol. Its IUPAC name is 1,4-dimethyl-2,5-dioxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1,4-dimethyl-2,5-dioxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
PubChem CID139526786
Molecular FormulaC10H9F3N4O3S
Molecular Weight322.27 g/mol
Exact Mass322.03
IUPAC Name1,4-dimethyl-2,5-dioxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
SMILESCC1C(=O)N(C)C(=O)C1C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H9F3N4O3S/c1-3-4(7(20)17(2)6(3)19)5(18)14-9-16-15-8(21-9)10(11,12)13/h3-4H,1-2H3,(H,14,16,18)
InChIKeyPOCLLGPCVREHKE-UHFFFAOYSA-N
XLogP0.75
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2,5-dioxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The IUPAC name of 1,4-dimethyl-2,5-dioxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 139526786) is 1,4-dimethyl-2,5-dioxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1,4-dimethyl-2,5-dioxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1,4-dimethyl-2,5-dioxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is CC1C(=O)N(C)C(=O)C1C(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1,4-dimethyl-2,5-dioxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
The InChIKey is POCLLGPCVREHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N4O3S/c1-3-4(7(20)17(2)6(3)19)5(18)14-9-16-15-8(21-9)10(11,12)13/h3-4H,1-2H3,(H,14,16,18).
What are the key properties of 1,4-dimethyl-2,5-dioxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?
1,4-dimethyl-2,5-dioxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 322.27 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2,5-dioxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 139526786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).