2-[3-[2-(3-methoxyphenyl)ethyl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene

C25H26F3N5OS — CID 69487140

About 2-[3-[2-(3-methoxyphenyl)ethyl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene

2-[3-[2-(3-methoxyphenyl)ethyl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (PubChem CID 69487140) has the molecular formula C25H26F3N5OS and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[3-[2-(3-methoxyphenyl)ethyl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.

Molecular Properties

• Compound Name: 2-[3-[2-(3-methoxyphenyl)ethyl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
• PubChem CID: 69487140
• Molecular Formula: C25H26F3N5OS
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.18
• IUPAC Name: 2-[3-[2-(3-methoxyphenyl)ethyl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene
• SMILES: COc1cccc(CCC2CN(C3=c4ncccc4=CNc4sc(C(F)(F)F)nc43)CCN2C)c1
• InChI: InChI=1S/C25H26F3N5OS/c1-32-11-12-33(15-18(32)9-8-16-5-3-7-19(13-16)34-2)22-20-17(6-4-10-29-20)14-30-23-21(22)31-24(35-23)25(26,27)28/h3-7,10,13-14,18,30H,8-9,11-12,15H2,1-2H3
• InChIKey: UWDJSRIIRNVUQW-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-methoxyphenyl)ethyl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?

The IUPAC name of 2-[3-[2-(3-methoxyphenyl)ethyl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene (CID 69487140) is 2-[3-[2-(3-methoxyphenyl)ethyl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene.

What is the SMILES notation for 2-[3-[2-(3-methoxyphenyl)ethyl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?

The canonical SMILES for 2-[3-[2-(3-methoxyphenyl)ethyl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is COc1cccc(CCC2CN(C3=c4ncccc4=CNc4sc(C(F)(F)F)nc43)CCN2C)c1.

What is the InChIKey of 2-[3-[2-(3-methoxyphenyl)ethyl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?

The InChIKey is UWDJSRIIRNVUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5OS/c1-32-11-12-33(15-18(32)9-8-16-5-3-7-19(13-16)34-2)22-20-17(6-4-10-29-20)14-30-23-21(22)31-24(35-23)25(26,27)28/h3-7,10,13-14,18,30H,8-9,11-12,15H2,1-2H3.

What are the key properties of 2-[3-[2-(3-methoxyphenyl)ethyl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene?

2-[3-[2-(3-methoxyphenyl)ethyl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene has a molecular weight of 501.58 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(3-methoxyphenyl)ethyl]-4-methylpiperazin-1-yl]-5-(trifluoromethyl)-6-thia-4,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1,3(7),4,9,11,13-hexaene is sourced from PubChem (CID 69487140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).