(4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone

C28H35ClFN7O2 — CID 159367256

About (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone

(4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 159367256) has the molecular formula C28H35ClFN7O2 and a molecular weight of 556.09 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 159367256
• Molecular Formula: C28H35ClFN7O2
• Molecular Weight: 556.09 g/mol
• Exact Mass: 555.25
• IUPAC Name: (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone
• SMILES: CCCc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)c(F)c5)CC4)[C@@H](CC)C3)c(C)n2)o1
• InChI: InChI=1S/C28H35ClFN7O2/c1-4-6-25-33-34-27(39-25)24-16-31-26(18(3)32-24)36-13-14-37(20(5-2)17-36)21-9-11-35(12-10-21)28(38)19-7-8-22(29)23(30)15-19/h7-8,15-16,20-21H,4-6,9-14,17H2,1-3H3/t20-/m0/s1
• InChIKey: LJHCMHICMCZJJO-FQEVSTJZSA-N
• XLogP: 4.79
• TPSA: 91.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.09
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone (CID 159367256) is (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone.

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

The canonical SMILES for (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone is CCCc1nnc(-c2cnc(N3CCN(C4CCN(C(=O)c5ccc(Cl)c(F)c5)CC4)[C@@H](CC)C3)c(C)n2)o1.

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

The InChIKey is LJHCMHICMCZJJO-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H35ClFN7O2/c1-4-6-25-33-34-27(39-25)24-16-31-26(18(3)32-24)36-13-14-37(20(5-2)17-36)21-9-11-35(12-10-21)28(38)19-7-8-22(29)23(30)15-19/h7-8,15-16,20-21H,4-6,9-14,17H2,1-3H3/t20-/m0/s1.

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

(4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 556.09 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[3-methyl-5-(5-propyl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 159367256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).