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

C25H26F3N3O3S — CID 54578914

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

1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 54578914) has the molecular formula C25H26F3N3O3S and a molecular weight of 505.56 g/mol. Its IUPAC name is 1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
• PubChem CID: 54578914
• Molecular Formula: C25H26F3N3O3S
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.16
• IUPAC Name: 1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
• SMILES: CCc1c(CN2CC(C(=O)O)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)s1
• InChI: InChI=1S/C25H26F3N3O3S/c1-4-18-16(11-31-12-17(13-31)24(32)33)6-5-7-19(18)23-30-29-22(35-23)15-8-9-21(34-14(2)3)20(10-15)25(26,27)28/h5-10,14,17H,4,11-13H2,1-3H3,(H,32,33)
• InChIKey: YPEBYFKJUOCXCI-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	5.76
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]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 54578914) is 1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

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

The canonical SMILES for 1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCc1c(CN2CC(C(=O)O)C2)cccc1-c1nnc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)s1.

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

The InChIKey is YPEBYFKJUOCXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O3S/c1-4-18-16(11-31-12-17(13-31)24(32)33)6-5-7-19(18)23-30-29-22(35-23)15-8-9-21(34-14(2)3)20(10-15)25(26,27)28/h5-10,14,17H,4,11-13H2,1-3H3,(H,32,33).

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

1-[[2-ethyl-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 505.56 g/mol, XLogP of 5.76, 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]-1,3,4-thiadiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 54578914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).