3-(trifluoromethyl)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid

C9H7F6N3O2S — CID 107304340

IUPAC3-(trifluoromethyl)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C9H7F6N3O2S/c10-8(11,12)4-16-6(21-17-4)18-2-1-7(3-18,5(19)20)9(13,14)15/h1-3H2,(H,19,20)
InChIKeyDHZJZNMAIGIPDU-UHFFFAOYSA-N
MW335.23 g/mol
LogP2.40
Rot. Bonds2

About 3-(trifluoromethyl)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid

3-(trifluoromethyl)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid (PubChem CID 107304340) has the molecular formula C9H7F6N3O2S and a molecular weight of 335.23 g/mol. Its IUPAC name is 3-(trifluoromethyl)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(trifluoromethyl)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
PubChem CID107304340
Molecular FormulaC9H7F6N3O2S
Molecular Weight335.23 g/mol
Exact Mass335.02
IUPAC Name3-(trifluoromethyl)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CCN(c2nc(C(F)(F)F)ns2)C1
InChIInChI=1S/C9H7F6N3O2S/c10-8(11,12)4-16-6(21-17-4)18-2-1-7(3-18,5(19)20)9(13,14)15/h1-3H2,(H,19,20)
InChIKeyDHZJZNMAIGIPDU-UHFFFAOYSA-N
XLogP2.40
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethyl)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-(trifluoromethyl)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid (CID 107304340) is 3-(trifluoromethyl)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-(trifluoromethyl)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-(trifluoromethyl)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CCN(c2nc(C(F)(F)F)ns2)C1.
What is the InChIKey of 3-(trifluoromethyl)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is DHZJZNMAIGIPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6N3O2S/c10-8(11,12)4-16-6(21-17-4)18-2-1-7(3-18,5(19)20)9(13,14)15/h1-3H2,(H,19,20).
What are the key properties of 3-(trifluoromethyl)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid?
3-(trifluoromethyl)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 335.23 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107304340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).