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

C25H29Cl2F3N8O — CID 11996881

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

5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (PubChem CID 11996881) has the molecular formula C25H29Cl2F3N8O and a molecular weight of 585.46 g/mol. Its IUPAC name is 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.

Molecular Properties

• Compound Name: 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
• PubChem CID: 11996881
• Molecular Formula: C25H29Cl2F3N8O
• Molecular Weight: 585.46 g/mol
• Exact Mass: 584.18
• IUPAC Name: 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine
• SMILES: CC[C@H]1CN(c2nc(N)c(-c3nnc(C(F)(F)F)o3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C25H29Cl2F3N8O/c1-2-17-14-37(22-20(27)32-19(21(31)33-22)23-34-35-24(39-23)25(28,29)30)11-12-38(17)18-7-9-36(10-8-18)13-15-3-5-16(26)6-4-15/h3-6,17-18H,2,7-14H2,1H3,(H2,31,33)/t17-/m0/s1
• InChIKey: PCSVSTLHTCGXKQ-KRWDZBQOSA-N
• XLogP: 5.00
• TPSA: 100.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.46
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine (CID 11996881) is 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine.

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

The canonical SMILES for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is CC[C@H]1CN(c2nc(N)c(-c3nnc(C(F)(F)F)o3)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1.

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

The InChIKey is PCSVSTLHTCGXKQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29Cl2F3N8O/c1-2-17-14-37(22-20(27)32-19(21(31)33-22)23-34-35-24(39-23)25(28,29)30)11-12-38(17)18-7-9-36(10-8-18)13-15-3-5-16(26)6-4-15/h3-6,17-18H,2,7-14H2,1H3,(H2,31,33)/t17-/m0/s1.

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

5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine has a molecular weight of 585.46 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[(3S)-4-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-amine is sourced from PubChem (CID 11996881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).