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

C30H35ClF3N3O5S — CID 66982031

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

3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 66982031) has the molecular formula C30H35ClF3N3O5S and a molecular weight of 642.14 g/mol. Its IUPAC name is 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 66982031
• Molecular Formula: C30H35ClF3N3O5S
• Molecular Weight: 642.14 g/mol
• Exact Mass: 641.19
• IUPAC Name: 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCc1c(CC2CCN(CCC(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H34ClN3O3S.C2HF3O2/c1-4-22-20(16-19-10-13-32(14-11-19)15-12-26(33)34)6-5-7-23(22)27-30-28(36-31-27)21-8-9-25(24(29)17-21)35-18(2)3;3-2(4,5)1(6)7/h5-9,17-19H,4,10-16H2,1-3H3,(H,33,34);(H,6,7)
• InChIKey: KKXSQONUYPRBBE-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.14
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 66982031) is 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is CCc1c(CC2CCN(CCC(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1.O=C(O)C(F)(F)F.

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

The InChIKey is KKXSQONUYPRBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O3S.C2HF3O2/c1-4-22-20(16-19-10-13-32(14-11-19)15-12-26(33)34)6-5-7-23(22)27-30-28(36-31-27)21-8-9-25(24(29)17-21)35-18(2)3;3-2(4,5)1(6)7/h5-9,17-19H,4,10-16H2,1-3H3,(H,33,34);(H,6,7).

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

3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 642.14 g/mol, XLogP of 7.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]methyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66982031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).