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

C28H26F3N3O4S — CID 66955622

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

2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (PubChem CID 66955622) has the molecular formula C28H26F3N3O4S and a molecular weight of 557.59 g/mol. Its IUPAC name is 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-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-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
• PubChem CID: 66955622
• Molecular Formula: C28H26F3N3O4S
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.16
• IUPAC Name: 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-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(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cc2)C1
• InChI: InChI=1S/C28H26F3N3O4S/c29-28(30,31)25-21(18-6-2-1-3-7-18)14-23(39-25)27-32-26(33-38-27)20-10-8-19(9-11-20)22(35)16-34-12-4-5-17(15-34)13-24(36)37/h1-3,6-11,14,17,22,35H,4-5,12-13,15-16H2,(H,36,37)/t17-,22+/m1/s1
• InChIKey: BLFHQXOSHLOIDK-VGSWGCGISA-N
• XLogP: 6.37
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-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-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (CID 66955622) is 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-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-[4-phenyl-5-(trifluoromethyl)thiophen-2-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-[4-phenyl-5-(trifluoromethyl)thiophen-2-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(-c4cc(-c5ccccc5)c(C(F)(F)F)s4)n3)cc2)C1.

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

The InChIKey is BLFHQXOSHLOIDK-VGSWGCGISA-N. The full InChI is InChI=1S/C28H26F3N3O4S/c29-28(30,31)25-21(18-6-2-1-3-7-18)14-23(39-25)27-32-26(33-38-27)20-10-8-19(9-11-20)22(35)16-34-12-4-5-17(15-34)13-24(36)37/h1-3,6-11,14,17,22,35H,4-5,12-13,15-16H2,(H,36,37)/t17-,22+/m1/s1.

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

2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid has a molecular weight of 557.59 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[(2R)-2-hydroxy-2-[4-[5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 66955622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).