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

C26H30F3N5O5 — CID 66955541

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

2-[1-[2-hydroxy-2-[4-[5-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (PubChem CID 66955541) has the molecular formula C26H30F3N5O5 and a molecular weight of 549.55 g/mol. Its IUPAC name is 2-[1-[2-hydroxy-2-[4-[5-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-hydroxy-2-[4-[5-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
• PubChem CID: 66955541
• Molecular Formula: C26H30F3N5O5
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.22
• IUPAC Name: 2-[1-[2-hydroxy-2-[4-[5-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
• SMILES: O=C(O)CC1CCCN(CC(O)c2ccc(-c3noc(-c4cnn(C5CCOCC5)c4C(F)(F)F)n3)cc2)C1
• InChI: InChI=1S/C26H30F3N5O5/c27-26(28,29)23-20(13-30-34(23)19-7-10-38-11-8-19)25-31-24(32-39-25)18-5-3-17(4-6-18)21(35)15-33-9-1-2-16(14-33)12-22(36)37/h3-6,13,16,19,21,35H,1-2,7-12,14-15H2,(H,36,37)
• InChIKey: BWIJAIFJJYVYQA-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 126.74 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	549.55
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[1-[2-hydroxy-2-[4-[5-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (CID 66955541) is 2-[1-[2-hydroxy-2-[4-[5-[1-(oxan-4-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-[1-[2-hydroxy-2-[4-[5-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[1-[2-hydroxy-2-[4-[5-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(CC(O)c2ccc(-c3noc(-c4cnn(C5CCOCC5)c4C(F)(F)F)n3)cc2)C1.

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

The InChIKey is BWIJAIFJJYVYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O5/c27-26(28,29)23-20(13-30-34(23)19-7-10-38-11-8-19)25-31-24(32-39-25)18-5-3-17(4-6-18)21(35)15-33-9-1-2-16(14-33)12-22(36)37/h3-6,13,16,19,21,35H,1-2,7-12,14-15H2,(H,36,37).

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

2-[1-[2-hydroxy-2-[4-[5-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid has a molecular weight of 549.55 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-hydroxy-2-[4-[5-[1-(oxan-4-yl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 66955541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).