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

C27H30F3N3O3S — CID 54579593

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

1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 54579593) has the molecular formula C27H30F3N3O3S and a molecular weight of 533.62 g/mol. Its IUPAC name is 1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
• PubChem CID: 54579593
• Molecular Formula: C27H30F3N3O3S
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.20
• IUPAC Name: 1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
• SMILES: CCc1c(CN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1
• InChI: InChI=1S/C27H30F3N3O3S/c1-4-20-19(15-33-12-10-17(11-13-33)26(34)35)6-5-7-21(20)24-31-25(37-32-24)18-8-9-23(36-16(2)3)22(14-18)27(28,29)30/h5-9,14,16-17H,4,10-13,15H2,1-3H3,(H,34,35)
• InChIKey: JSKOUQYXLOAFQP-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid (CID 54579593) is 1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid.

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

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

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

The InChIKey is JSKOUQYXLOAFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O3S/c1-4-20-19(15-33-12-10-17(11-13-33)26(34)35)6-5-7-21(20)24-31-25(37-32-24)18-8-9-23(36-16(2)3)22(14-18)27(28,29)30/h5-9,14,16-17H,4,10-13,15H2,1-3H3,(H,34,35).

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

1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 533.62 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,2,4-thiadiazol-3-yl]phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 54579593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).