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

C27H31F3N4O5 — CID 66955367

About 2-[(3R)-1-[(2S)-2-[4-[5-[5-cyclohexyl-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-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid (PubChem CID 66955367) has the molecular formula C27H31F3N4O5 and a molecular weight of 548.56 g/mol. Its IUPAC name is 2-[(3R)-1-[(2S)-2-[4-[5-[5-cyclohexyl-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-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
• PubChem CID: 66955367
• Molecular Formula: C27H31F3N4O5
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.22
• IUPAC Name: 2-[(3R)-1-[(2S)-2-[4-[5-[5-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
• SMILES: O=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4noc(C5CCCCC5)c4C(F)(F)F)n3)cc2)C1
• InChI: InChI=1S/C27H31F3N4O5/c28-27(29,30)22-23(32-38-24(22)18-6-2-1-3-7-18)26-31-25(33-39-26)19-10-8-17(9-11-19)20(35)15-34-12-4-5-16(14-34)13-21(36)37/h8-11,16,18,20,35H,1-7,12-15H2,(H,36,37)/t16-,20-/m1/s1
• InChIKey: XZCCIKSOORLLDT-OXQOHEQNSA-N
• XLogP: 5.68
• TPSA: 125.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	5.68
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-cyclohexyl-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-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid (CID 66955367) is 2-[(3R)-1-[(2S)-2-[4-[5-[5-cyclohexyl-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-cyclohexyl-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-cyclohexyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid is O=C(O)C[C@H]1CCCN(C[C@@H](O)c2ccc(-c3noc(-c4noc(C5CCCCC5)c4C(F)(F)F)n3)cc2)C1.

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

The InChIKey is XZCCIKSOORLLDT-OXQOHEQNSA-N. The full InChI is InChI=1S/C27H31F3N4O5/c28-27(29,30)22-23(32-38-24(22)18-6-2-1-3-7-18)26-31-25(33-39-26)19-10-8-17(9-11-19)20(35)15-34-12-4-5-16(14-34)13-21(36)37/h8-11,16,18,20,35H,1-7,12-15H2,(H,36,37)/t16-,20-/m1/s1.

What are the key properties of 2-[(3R)-1-[(2S)-2-[4-[5-[5-cyclohexyl-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-cyclohexyl-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 548.56 g/mol, XLogP of 5.68, 8 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-cyclohexyl-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 66955367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).