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

C27H25ClF3N5O4 — CID 50924599

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

2-[(3R)-1-[(2S)-2-[4-[5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid (PubChem CID 50924599) has the molecular formula C27H25ClF3N5O4 and a molecular weight of 575.98 g/mol. Its IUPAC name is 2-[(3R)-1-[(2S)-2-[4-[5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-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-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid
• PubChem CID: 50924599
• Molecular Formula: C27H25ClF3N5O4
• Molecular Weight: 575.98 g/mol
• Exact Mass: 575.15
• IUPAC Name: 2-[(3R)-1-[(2S)-2-[4-[5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-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(-c4cnn(-c5cccc(Cl)c5)c4C(F)(F)F)n3)cc2)C1
• InChI: InChI=1S/C27H25ClF3N5O4/c28-19-4-1-5-20(12-19)36-24(27(29,30)31)21(13-32-36)26-33-25(34-40-26)18-8-6-17(7-9-18)22(37)15-35-10-2-3-16(14-35)11-23(38)39/h1,4-9,12-13,16,22,37H,2-3,10-11,14-15H2,(H,38,39)/t16-,22-/m1/s1
• InChIKey: SBEXUXKNKORBJB-OPAMFIHVSA-N
• XLogP: 5.48
• 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	575.98
LogP ≤ 5	5.48
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-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-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-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid (CID 50924599) is 2-[(3R)-1-[(2S)-2-[4-[5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-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-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-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-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-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(-c4cnn(-c5cccc(Cl)c5)c4C(F)(F)F)n3)cc2)C1.

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

The InChIKey is SBEXUXKNKORBJB-OPAMFIHVSA-N. The full InChI is InChI=1S/C27H25ClF3N5O4/c28-19-4-1-5-20(12-19)36-24(27(29,30)31)21(13-32-36)26-33-25(34-40-26)18-8-6-17(7-9-18)22(37)15-35-10-2-3-16(14-35)11-23(38)39/h1,4-9,12-13,16,22,37H,2-3,10-11,14-15H2,(H,38,39)/t16-,22-/m1/s1.

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

2-[(3R)-1-[(2S)-2-[4-[5-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid has a molecular weight of 575.98 g/mol, XLogP of 5.48, 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-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]-2-hydroxyethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 50924599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).