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

C26H24F3N5O5 — CID 155538268

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

2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (PubChem CID 155538268) has the molecular formula C26H24F3N5O5 and a molecular weight of 543.50 g/mol. Its IUPAC name is 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
• PubChem CID: 155538268
• Molecular Formula: C26H24F3N5O5
• Molecular Weight: 543.50 g/mol
• Exact Mass: 543.17
• IUPAC Name: 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-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(-c4onc(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1
• InChI: InChI=1S/C26H24F3N5O5/c27-26(28,29)21-22(18-5-1-2-10-30-18)32-38-23(21)25-31-24(33-39-25)17-8-6-16(7-9-17)19(35)14-34-11-3-4-15(13-34)12-20(36)37/h1-2,5-10,15,19,35H,3-4,11-14H2,(H,36,37)/t15-,19-/m1/s1
• InChIKey: YHBSXEKWVZPAAS-DNVCBOLYSA-N
• XLogP: 4.69
• TPSA: 138.61 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	543.50
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (CID 155538268) is 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-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(-c4onc(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1.

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

The InChIKey is YHBSXEKWVZPAAS-DNVCBOLYSA-N. The full InChI is InChI=1S/C26H24F3N5O5/c27-26(28,29)21-22(18-5-1-2-10-30-18)32-38-23(21)25-31-24(33-39-25)17-8-6-16(7-9-17)19(35)14-34-11-3-4-15(13-34)12-20(36)37/h1-2,5-10,15,19,35H,3-4,11-14H2,(H,36,37)/t15-,19-/m1/s1.

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

2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid has a molecular weight of 543.50 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[3-pyridin-2-yl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 155538268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).