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

C27H29F4N3O4S — CID 54579373

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

1-[2-[5-fluoro-2-methoxy-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethyl]piperidine-4-carboxylic acid (PubChem CID 54579373) has the molecular formula C27H29F4N3O4S and a molecular weight of 567.61 g/mol. Its IUPAC name is 1-[2-[5-fluoro-2-methoxy-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[5-fluoro-2-methoxy-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethyl]piperidine-4-carboxylic acid
• PubChem CID: 54579373
• Molecular Formula: C27H29F4N3O4S
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.18
• IUPAC Name: 1-[2-[5-fluoro-2-methoxy-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethyl]piperidine-4-carboxylic acid
• SMILES: COc1c(CCN2CCC(C(=O)O)CC2)cc(F)cc1-c1nnc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)s1
• InChI: InChI=1S/C27H29F4N3O4S/c1-15(2)38-22-5-4-18(13-21(22)27(29,30)31)24-32-33-25(39-24)20-14-19(28)12-17(23(20)37-3)8-11-34-9-6-16(7-10-34)26(35)36/h4-5,12-16H,6-11H2,1-3H3,(H,35,36)
• InChIKey: IZRLJKZXSZJFDV-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-[5-fluoro-2-methoxy-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethyl]piperidine-4-carboxylic acid (CID 54579373) is 1-[2-[5-fluoro-2-methoxy-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[2-[5-fluoro-2-methoxy-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethyl]piperidine-4-carboxylic acid is COc1c(CCN2CCC(C(=O)O)CC2)cc(F)cc1-c1nnc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)s1.

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

The InChIKey is IZRLJKZXSZJFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N3O4S/c1-15(2)38-22-5-4-18(13-21(22)27(29,30)31)24-32-33-25(39-24)20-14-19(28)12-17(23(20)37-3)8-11-34-9-6-16(7-10-34)26(35)36/h4-5,12-16H,6-11H2,1-3H3,(H,35,36).

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

1-[2-[5-fluoro-2-methoxy-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethyl]piperidine-4-carboxylic acid has a molecular weight of 567.61 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-fluoro-2-methoxy-3-[5-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]phenyl]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 54579373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).