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

C28H28F3N5O4 — CID 66955742

About 2-[1-[2-hydroxy-2-[4-[5-[1-(3-methylphenyl)-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-(3-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (PubChem CID 66955742) has the molecular formula C28H28F3N5O4 and a molecular weight of 555.56 g/mol. Its IUPAC name is 2-[1-[2-hydroxy-2-[4-[5-[1-(3-methylphenyl)-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-(3-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
• PubChem CID: 66955742
• Molecular Formula: C28H28F3N5O4
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.21
• IUPAC Name: 2-[1-[2-hydroxy-2-[4-[5-[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
• SMILES: Cc1cccc(-n2ncc(-c3nc(-c4ccc(C(O)CN5CCCC(CC(=O)O)C5)cc4)no3)c2C(F)(F)F)c1
• InChI: InChI=1S/C28H28F3N5O4/c1-17-4-2-6-21(12-17)36-25(28(29,30)31)22(14-32-36)27-33-26(34-40-27)20-9-7-19(8-10-20)23(37)16-35-11-3-5-18(15-35)13-24(38)39/h2,4,6-10,12,14,18,23,37H,3,5,11,13,15-16H2,1H3,(H,38,39)
• InChIKey: BABPICUSEUPSLR-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 117.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-hydroxy-2-[4-[5-[1-(3-methylphenyl)-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-(3-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (CID 66955742) is 2-[1-[2-hydroxy-2-[4-[5-[1-(3-methylphenyl)-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-(3-methylphenyl)-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-(3-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid is Cc1cccc(-n2ncc(-c3nc(-c4ccc(C(O)CN5CCCC(CC(=O)O)C5)cc4)no3)c2C(F)(F)F)c1.

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

The InChIKey is BABPICUSEUPSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O4/c1-17-4-2-6-21(12-17)36-25(28(29,30)31)22(14-32-36)27-33-26(34-40-27)20-9-7-19(8-10-20)23(37)16-35-11-3-5-18(15-35)13-24(38)39/h2,4,6-10,12,14,18,23,37H,3,5,11,13,15-16H2,1H3,(H,38,39).

What are the key properties of 2-[1-[2-hydroxy-2-[4-[5-[1-(3-methylphenyl)-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-(3-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid has a molecular weight of 555.56 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-hydroxy-2-[4-[5-[1-(3-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 66955742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).