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

C27H29ClF3N3O5S — CID 66981909

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

1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 66981909) has the molecular formula C27H29ClF3N3O5S and a molecular weight of 600.06 g/mol. Its IUPAC name is 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 66981909
• Molecular Formula: C27H29ClF3N3O5S
• Molecular Weight: 600.06 g/mol
• Exact Mass: 599.15
• IUPAC Name: 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCc1c(CN2CCC(C(=O)O)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H28ClN3O3S.C2HF3O2/c1-4-19-17(13-29-11-10-18(14-29)25(30)31)6-5-7-20(19)24-28-27-23(33-24)16-8-9-22(21(26)12-16)32-15(2)3;3-2(4,5)1(6)7/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3,(H,30,31);(H,6,7)
• InChIKey: CUORVIUHXJPTSH-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.06
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 66981909) is 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCc1c(CN2CCC(C(=O)O)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(Cl)c2)s1.O=C(O)C(F)(F)F.

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

The InChIKey is CUORVIUHXJPTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O3S.C2HF3O2/c1-4-19-17(13-29-11-10-18(14-29)25(30)31)6-5-7-20(19)24-28-27-23(33-24)16-8-9-22(21(26)12-16)32-15(2)3;3-2(4,5)1(6)7/h5-9,12,15,18H,4,10-11,13-14H2,1-3H3,(H,30,31);(H,6,7).

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

1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 600.06 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]methyl]pyrrolidine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66981909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).