1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

C16H13F3N4O4S — CID 55636668

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (PubChem CID 55636668) has the molecular formula C16H13F3N4O4S and a molecular weight of 414.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 55636668
• Molecular Formula: C16H13F3N4O4S
• Molecular Weight: 414.37 g/mol
• Exact Mass: 414.06
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide
• SMILES: O=C(Nc1nnc(C(F)(F)F)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
• InChI: InChI=1S/C16H13F3N4O4S/c17-16(18,19)14-21-22-15(28-14)20-13(25)8-5-12(24)23(7-8)9-1-2-10-11(6-9)27-4-3-26-10/h1-2,6,8H,3-5,7H2,(H,20,22,25)
• InChIKey: PUZWFMYBZIKEJG-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.37
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide (CID 55636668) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is O=C(Nc1nnc(C(F)(F)F)s1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

The InChIKey is PUZWFMYBZIKEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O4S/c17-16(18,19)14-21-22-15(28-14)20-13(25)8-5-12(24)23(7-8)9-1-2-10-11(6-9)27-4-3-26-10/h1-2,6,8H,3-5,7H2,(H,20,22,25).

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 414.37 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 55636668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).