(4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone

C28H35ClFN7O2 — CID 24849932

About (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone

(4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 24849932) 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-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone
• PubChem CID: 24849932
• Molecular Formula: C28H35ClFN7O2
• Molecular Weight: 556.09 g/mol
• Exact Mass: 555.25
• IUPAC Name: (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone
• SMILES: CCNc1nnc(-c2ccc(N3CCN(C4CCN(C(=O)c5ccc(Cl)c(F)c5)CC4)[C@@H](CC)C3)c(C)n2)o1
• InChI: InChI=1S/C28H35ClFN7O2/c1-4-20-17-36(25-9-8-24(32-18(25)3)26-33-34-28(39-26)31-5-2)14-15-37(20)21-10-12-35(13-11-21)27(38)19-6-7-22(29)23(30)16-19/h6-9,16,20-21H,4-5,10-15,17H2,1-3H3,(H,31,34)/t20-/m0/s1
• InChIKey: MJDKRQGYIAYZCS-FQEVSTJZSA-N
• XLogP: 4.87
• TPSA: 90.63 Ų
• H-Bond Donors: 1
• 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	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone?

The IUPAC name of (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone (CID 24849932) is (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone?

The canonical SMILES for (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone is CCNc1nnc(-c2ccc(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-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone?

The InChIKey is MJDKRQGYIAYZCS-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H35ClFN7O2/c1-4-20-17-36(25-9-8-24(32-18(25)3)26-33-34-28(39-26)31-5-2)14-15-37(20)21-10-12-35(13-11-21)27(38)19-6-7-22(29)23(30)16-19/h6-9,16,20-21H,4-5,10-15,17H2,1-3H3,(H,31,34)/t20-/m0/s1.

What are the key properties of (4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone?

(4-chloro-3-fluorophenyl)-[4-[(2S)-2-ethyl-4-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 556.09 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 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-[6-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]-2-methyl-3-pyridinyl]piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 24849932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).