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

C27H27F3N6O4 — CID 66955517

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

2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (PubChem CID 66955517) has the molecular formula C27H27F3N6O4 and a molecular weight of 556.55 g/mol. Its IUPAC name is 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-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-[1-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
• PubChem CID: 66955517
• Molecular Formula: C27H27F3N6O4
• Molecular Weight: 556.55 g/mol
• Exact Mass: 556.20
• IUPAC Name: 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid
• SMILES: Cc1ccc(-n2ncc(-c3nc(-c4ccc([C@H](O)CN5CCC[C@H](CC(=O)O)C5)cc4)no3)c2C(F)(F)F)nc1
• InChI: InChI=1S/C27H27F3N6O4/c1-16-4-9-22(31-12-16)36-24(27(28,29)30)20(13-32-36)26-33-25(34-40-26)19-7-5-18(6-8-19)21(37)15-35-10-2-3-17(14-35)11-23(38)39/h4-9,12-13,17,21,37H,2-3,10-11,14-15H2,1H3,(H,38,39)/t17-,21-/m1/s1
• InChIKey: MHLHEMWGFXEBBN-DYESRHJHSA-N
• XLogP: 4.53
• TPSA: 130.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.55
LogP ≤ 5	4.53
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-[1-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-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-[1-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid (CID 66955517) is 2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(5-methyl-2-pyridinyl)-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-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-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-[1-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid is Cc1ccc(-n2ncc(-c3nc(-c4ccc([C@H](O)CN5CCC[C@H](CC(=O)O)C5)cc4)no3)c2C(F)(F)F)nc1.

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

The InChIKey is MHLHEMWGFXEBBN-DYESRHJHSA-N. The full InChI is InChI=1S/C27H27F3N6O4/c1-16-4-9-22(31-12-16)36-24(27(28,29)30)20(13-32-36)26-33-25(34-40-26)19-7-5-18(6-8-19)21(37)15-35-10-2-3-17(14-35)11-23(38)39/h4-9,12-13,17,21,37H,2-3,10-11,14-15H2,1H3,(H,38,39)/t17-,21-/m1/s1.

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

2-[(3R)-1-[(2S)-2-hydroxy-2-[4-[5-[1-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid has a molecular weight of 556.55 g/mol, XLogP of 4.53, 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-[1-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazol-4-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 66955517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).