2-[(3R)-1-[(2S)-2-[4-[5-[5-tert-butyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid

C25H29F3N4O5 — CID 66955449

About 2-[(3R)-1-[(2S)-2-[4-[5-[5-tert-butyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid

2-[(3R)-1-[(2S)-2-[4-[5-[5-tert-butyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid (PubChem CID 66955449) has the molecular formula C25H29F3N4O5 and a molecular weight of 522.52 g/mol. Its IUPAC name is 2-[(3R)-1-[(2S)-2-[4-[5-[5-tert-butyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-1-[(2S)-2-[4-[5-[5-tert-butyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
• PubChem CID: 66955449
• Molecular Formula: C25H29F3N4O5
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.21
• IUPAC Name: 2-[(3R)-1-[(2S)-2-[4-[5-[5-tert-butyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
• SMILES: CC(C)(C)c1onc(-c2nc(-c3ccc([C@H](O)CN4CCC[C@H](CC(=O)O)C4)cc3)no2)c1C(F)(F)F
• InChI: InChI=1S/C25H29F3N4O5/c1-24(2,3)21-19(25(26,27)28)20(30-36-21)23-29-22(31-37-23)16-8-6-15(7-9-16)17(33)13-32-10-4-5-14(12-32)11-18(34)35/h6-9,14,17,33H,4-5,10-13H2,1-3H3,(H,34,35)/t14-,17-/m1/s1
• InChIKey: SRAWHOFAUDTCLR-RHSMWYFYSA-N
• XLogP: 4.93
• TPSA: 125.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(2S)-2-[4-[5-[5-tert-butyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R)-1-[(2S)-2-[4-[5-[5-tert-butyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid (CID 66955449) is 2-[(3R)-1-[(2S)-2-[4-[5-[5-tert-butyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R)-1-[(2S)-2-[4-[5-[5-tert-butyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R)-1-[(2S)-2-[4-[5-[5-tert-butyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid is CC(C)(C)c1onc(-c2nc(-c3ccc([C@H](O)CN4CCC[C@H](CC(=O)O)C4)cc3)no2)c1C(F)(F)F.

What is the InChIKey of 2-[(3R)-1-[(2S)-2-[4-[5-[5-tert-butyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid?

The InChIKey is SRAWHOFAUDTCLR-RHSMWYFYSA-N. The full InChI is InChI=1S/C25H29F3N4O5/c1-24(2,3)21-19(25(26,27)28)20(30-36-21)23-29-22(31-37-23)16-8-6-15(7-9-16)17(33)13-32-10-4-5-14(12-32)11-18(34)35/h6-9,14,17,33H,4-5,10-13H2,1-3H3,(H,34,35)/t14-,17-/m1/s1.

What are the key properties of 2-[(3R)-1-[(2S)-2-[4-[5-[5-tert-butyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid?

2-[(3R)-1-[(2S)-2-[4-[5-[5-tert-butyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid has a molecular weight of 522.52 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[(2S)-2-[4-[5-[5-tert-butyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 66955449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).