[4-[(2S)-4-[6-amino-3-chloro-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone

C25H27Cl2F3N8O2 — CID 58186847

About [4-[(2S)-4-[6-amino-3-chloro-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone

[4-[(2S)-4-[6-amino-3-chloro-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone (PubChem CID 58186847) has the molecular formula C25H27Cl2F3N8O2 and a molecular weight of 599.45 g/mol. Its IUPAC name is [4-[(2S)-4-[6-amino-3-chloro-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[(2S)-4-[6-amino-3-chloro-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
• PubChem CID: 58186847
• Molecular Formula: C25H27Cl2F3N8O2
• Molecular Weight: 599.45 g/mol
• Exact Mass: 598.16
• IUPAC Name: [4-[(2S)-4-[6-amino-3-chloro-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone
• SMILES: CC[C@H]1CN(c2nc(N)c(-c3nnc(C(F)(F)F)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C25H27Cl2F3N8O2/c1-2-16-13-37(21-19(27)32-18(20(31)33-21)22-34-35-24(40-22)25(28,29)30)11-12-38(16)17-7-9-36(10-8-17)23(39)14-3-5-15(26)6-4-14/h3-6,16-17H,2,7-13H2,1H3,(H2,31,33)/t16-/m0/s1
• InChIKey: ISUOCAXYKJMDLD-INIZCTEOSA-N
• XLogP: 4.64
• TPSA: 117.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.45
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-4-[6-amino-3-chloro-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?

The IUPAC name of [4-[(2S)-4-[6-amino-3-chloro-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone (CID 58186847) is [4-[(2S)-4-[6-amino-3-chloro-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone.

What is the SMILES notation for [4-[(2S)-4-[6-amino-3-chloro-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?

The canonical SMILES for [4-[(2S)-4-[6-amino-3-chloro-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone is CC[C@H]1CN(c2nc(N)c(-c3nnc(C(F)(F)F)o3)nc2Cl)CCN1C1CCN(C(=O)c2ccc(Cl)cc2)CC1.

What is the InChIKey of [4-[(2S)-4-[6-amino-3-chloro-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?

The InChIKey is ISUOCAXYKJMDLD-INIZCTEOSA-N. The full InChI is InChI=1S/C25H27Cl2F3N8O2/c1-2-16-13-37(21-19(27)32-18(20(31)33-21)22-34-35-24(40-22)25(28,29)30)11-12-38(16)17-7-9-36(10-8-17)23(39)14-3-5-15(26)6-4-14/h3-6,16-17H,2,7-13H2,1H3,(H2,31,33)/t16-/m0/s1.

What are the key properties of [4-[(2S)-4-[6-amino-3-chloro-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone?

[4-[(2S)-4-[6-amino-3-chloro-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 599.45 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-4-[6-amino-3-chloro-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-ethylpiperazin-1-yl]piperidin-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 58186847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).