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

C29H33ClF3N3O5S — CID 66981745

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

3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 66981745) has the molecular formula C29H33ClF3N3O5S and a molecular weight of 628.11 g/mol. Its IUPAC name is 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 66981745
• Molecular Formula: C29H33ClF3N3O5S
• Molecular Weight: 628.11 g/mol
• Exact Mass: 627.18
• IUPAC Name: 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CCc1c(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)cccc1C1CCN(CCC(=O)O)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C27H32ClN3O3S.C2HF3O2/c1-4-20-21(18-10-13-31(14-11-18)15-12-25(32)33)6-5-7-22(20)27-30-29-26(35-27)19-8-9-24(23(28)16-19)34-17(2)3;3-2(4,5)1(6)7/h5-9,16-18H,4,10-15H2,1-3H3,(H,32,33);(H,6,7)
• InChIKey: VGUMAZZPZRKKJW-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 112.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.11
LogP ≤ 5	7.16
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)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 66981745) is 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]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)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is CCc1c(-c2nnc(-c3ccc(OC(C)C)c(Cl)c3)s2)cccc1C1CCN(CCC(=O)O)CC1.O=C(O)C(F)(F)F.

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

The InChIKey is VGUMAZZPZRKKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O3S.C2HF3O2/c1-4-20-21(18-10-13-31(14-11-18)15-12-25(32)33)6-5-7-22(20)27-30-29-26(35-27)19-8-9-24(23(28)16-19)34-17(2)3;3-2(4,5)1(6)7/h5-9,16-18H,4,10-15H2,1-3H3,(H,32,33);(H,6,7).

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

3-[4-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 628.11 g/mol, XLogP of 7.16, 9 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)-1,3,4-thiadiazol-2-yl]-2-ethylphenyl]piperidin-1-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66981745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).