1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C28H31ClF3N3O5S — CID 67467346

About 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67467346) has the molecular formula C28H31ClF3N3O5S and a molecular weight of 614.09 g/mol. Its IUPAC name is 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 67467346
• Molecular Formula: C28H31ClF3N3O5S
• Molecular Weight: 614.09 g/mol
• Exact Mass: 613.16
• IUPAC Name: 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCc1c(CCN2CCCC2C(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H30ClN3O3S.C2HF3O2/c1-4-19-17(12-14-30-13-6-9-22(30)26(31)32)7-5-8-20(19)24-28-25(34-29-24)18-10-11-23(21(27)15-18)33-16(2)3;3-2(4,5)1(6)7/h5,7-8,10-11,15-16,22H,4,6,9,12-14H2,1-3H3,(H,31,32);(H,6,7)
• InChIKey: ROYHXKWCEYDOFT-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.09
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67467346) is 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is CCc1c(CCN2CCCC2C(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ROYHXKWCEYDOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O3S.C2HF3O2/c1-4-19-17(12-14-30-13-6-9-22(30)26(31)32)7-5-8-20(19)24-28-25(34-29-24)18-10-11-23(21(27)15-18)33-16(2)3;3-2(4,5)1(6)7/h5,7-8,10-11,15-16,22H,4,6,9,12-14H2,1-3H3,(H,31,32);(H,6,7).

What are the key properties of 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?

1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 614.09 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67467346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).