2-[1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetic acid

C28H32F3N3O3S — CID 54576287

About 2-[1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetic acid

2-[1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetic acid (PubChem CID 54576287) has the molecular formula C28H32F3N3O3S and a molecular weight of 547.64 g/mol. Its IUPAC name is 2-[1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetic acid
• PubChem CID: 54576287
• Molecular Formula: C28H32F3N3O3S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.21
• IUPAC Name: 2-[1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetic acid
• SMILES: CCc1c(CN2CCC(CC(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
• InChI: InChI=1S/C28H32F3N3O3S/c1-4-21-20(16-34-12-10-18(11-13-34)14-25(35)36)6-5-7-22(21)26-32-27(38-33-26)19-8-9-24(37-17(2)3)23(15-19)28(29,30)31/h5-9,15,17-18H,4,10-14,16H2,1-3H3,(H,35,36)
• InChIKey: AOIYIQJRUPTIPS-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetic acid (CID 54576287) is 2-[1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetic acid is CCc1c(CN2CCC(CC(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1.

What is the InChIKey of 2-[1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetic acid?

The InChIKey is AOIYIQJRUPTIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O3S/c1-4-21-20(16-34-12-10-18(11-13-34)14-25(35)36)6-5-7-22(21)26-32-27(38-33-26)19-8-9-24(37-17(2)3)23(15-19)28(29,30)31/h5-9,15,17-18H,4,10-14,16H2,1-3H3,(H,35,36).

What are the key properties of 2-[1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetic acid?

2-[1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 547.64 g/mol, XLogP of 6.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 54576287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).