2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol

C30H41F2N7O2 — CID 159018121

About 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol

2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol (PubChem CID 159018121) has the molecular formula C30H41F2N7O2 and a molecular weight of 569.70 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol
• PubChem CID: 159018121
• Molecular Formula: C30H41F2N7O2
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.33
• IUPAC Name: 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol
• SMILES: CCCc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(CO)c5ccc(F)c(F)c5)CC4)C[C@H]3C)c(C)n2)o1
• InChI: InChI=1S/C30H41F2N7O2/c1-5-7-28-35-36-30(41-28)26-15-33-29(20(4)34-26)38-17-22(6-2)39(16-19(38)3)23-10-12-37(13-11-23)27(18-40)21-8-9-24(31)25(32)14-21/h8-9,14-15,19,22-23,27,40H,5-7,10-13,16-18H2,1-4H3/t19-,22+,27?/m1/s1
• InChIKey: JTIOXNQCUVWQLK-RLKOQAIRSA-N
• XLogP: 4.55
• TPSA: 94.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol?

The IUPAC name of 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol (CID 159018121) is 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol.

What is the SMILES notation for 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol?

The canonical SMILES for 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol is CCCc1nnc(-c2cnc(N3C[C@H](CC)N(C4CCN(C(CO)c5ccc(F)c(F)c5)CC4)C[C@H]3C)c(C)n2)o1.

What is the InChIKey of 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol?

The InChIKey is JTIOXNQCUVWQLK-RLKOQAIRSA-N. The full InChI is InChI=1S/C30H41F2N7O2/c1-5-7-28-35-36-30(41-28)26-15-33-29(20(4)34-26)38-17-22(6-2)39(16-19(38)3)23-10-12-37(13-11-23)27(18-40)21-8-9-24(31)25(32)14-21/h8-9,14-15,19,22-23,27,40H,5-7,10-13,16-18H2,1-4H3/t19-,22+,27?/m1/s1.

What are the key properties of 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol?

2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol has a molecular weight of 569.70 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-difluorophenyl)-2-[4-[(2S,5R)-2-ethyl-5-methyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]ethanol is sourced from PubChem (CID 159018121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).