[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[[3-(methylamino)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone

C25H25F6N5O3 — CID 87825889

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[[3-(methylamino)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[[3-(methylamino)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone (PubChem CID 87825889) has the molecular formula C25H25F6N5O3 and a molecular weight of 557.50 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[[3-(methylamino)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[[3-(methylamino)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
• PubChem CID: 87825889
• Molecular Formula: C25H25F6N5O3
• Molecular Weight: 557.50 g/mol
• Exact Mass: 557.19
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[[3-(methylamino)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
• SMILES: CNc1noc(CN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C)c(O)c3)C2)n1
• InChI: InChI=1S/C25H25F6N5O3/c1-14-3-4-15(8-20(14)37)7-19-12-35(13-21-33-23(32-2)34-39-21)5-6-36(19)22(38)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h3-4,8-11,19,37H,5-7,12-13H2,1-2H3,(H,32,34)/t19-/m1/s1
• InChIKey: KAKGVBXOFKCEKV-LJQANCHMSA-N
• XLogP: 4.73
• TPSA: 94.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.50
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[[3-(methylamino)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[[3-(methylamino)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone (CID 87825889) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[[3-(methylamino)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[[3-(methylamino)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[[3-(methylamino)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone is CNc1noc(CN2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](Cc3ccc(C)c(O)c3)C2)n1.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[[3-(methylamino)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?

The InChIKey is KAKGVBXOFKCEKV-LJQANCHMSA-N. The full InChI is InChI=1S/C25H25F6N5O3/c1-14-3-4-15(8-20(14)37)7-19-12-35(13-21-33-23(32-2)34-39-21)5-6-36(19)22(38)16-9-17(24(26,27)28)11-18(10-16)25(29,30)31/h3-4,8-11,19,37H,5-7,12-13H2,1-2H3,(H,32,34)/t19-/m1/s1.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[[3-(methylamino)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone?

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[[3-(methylamino)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 557.50 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(3-hydroxy-4-methylphenyl)methyl]-4-[[3-(methylamino)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87825889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).