2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid

C26H25F3N6O4 — CID 66955338

About 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid

2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (PubChem CID 66955338) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
• PubChem CID: 66955338
• Molecular Formula: C26H25F3N6O4
• Molecular Weight: 542.52 g/mol
• Exact Mass: 542.19
• IUPAC Name: 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
• SMILES: O=C(O)C[C@H]1CCCN(C[C@H](O)c2ccc(-c3noc(-c4cnn(-c5cccnc5)c4C(F)(F)F)n3)cc2)C1
• InChI: InChI=1S/C26H25F3N6O4/c27-26(28,29)23-20(13-31-35(23)19-4-1-9-30-12-19)25-32-24(33-39-25)18-7-5-17(6-8-18)21(36)15-34-10-2-3-16(14-34)11-22(37)38/h1,4-9,12-13,16,21,36H,2-3,10-11,14-15H2,(H,37,38)/t16-,21+/m1/s1
• InChIKey: RUXWUUSWKUJZFD-IERDGZPVSA-N
• XLogP: 4.22
• TPSA: 130.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.52
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (CID 66955338) is 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid is O=C(O)C[C@H]1CCCN(C[C@H](O)c2ccc(-c3noc(-c4cnn(-c5cccnc5)c4C(F)(F)F)n3)cc2)C1.

What is the InChIKey of 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid?

The InChIKey is RUXWUUSWKUJZFD-IERDGZPVSA-N. The full InChI is InChI=1S/C26H25F3N6O4/c27-26(28,29)23-20(13-31-35(23)19-4-1-9-30-12-19)25-32-24(33-39-25)18-7-5-17(6-8-18)21(36)15-34-10-2-3-16(14-34)11-22(37)38/h1,4-9,12-13,16,21,36H,2-3,10-11,14-15H2,(H,37,38)/t16-,21+/m1/s1.

What are the key properties of 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid?

2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid has a molecular weight of 542.52 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[1-pyridin-3-yl-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 66955338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).