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

C29H31F3N4O5S — CID 66981803

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

1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 66981803) has the molecular formula C29H31F3N4O5S and a molecular weight of 604.65 g/mol. Its IUPAC name is 1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 66981803
• Molecular Formula: C29H31F3N4O5S
• Molecular Weight: 604.65 g/mol
• Exact Mass: 604.20
• IUPAC Name: 1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: CCc1c(CN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C#N)c2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H30N4O3S.C2HF3O2/c1-4-22-20(16-31-12-10-18(11-13-31)27(32)33)6-5-7-23(22)25-29-26(35-30-25)19-8-9-24(34-17(2)3)21(14-19)15-28;3-2(4,5)1(6)7/h5-9,14,17-18H,4,10-13,16H2,1-3H3,(H,32,33);(H,6,7)
• InChIKey: RISHFSRJIBHNSY-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 136.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.65
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid (CID 66981803) is 1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is CCc1c(CN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C#N)c2)n1.O=C(O)C(F)(F)F.

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

The InChIKey is RISHFSRJIBHNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S.C2HF3O2/c1-4-22-20(16-31-12-10-18(11-13-31)27(32)33)6-5-7-23(22)25-29-26(35-30-25)19-8-9-24(34-17(2)3)21(14-19)15-28;3-2(4,5)1(6)7/h5-9,14,17-18H,4,10-13,16H2,1-3H3,(H,32,33);(H,6,7).

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

1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 604.65 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66981803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).