2-cyclohexyl-1-[8-[[5-(trifluoromethyl)thiophen-3-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone

C24H26F3N3OS — CID 121468553

About 2-cyclohexyl-1-[8-[[5-(trifluoromethyl)thiophen-3-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone

2-cyclohexyl-1-[8-[[5-(trifluoromethyl)thiophen-3-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone (PubChem CID 121468553) has the molecular formula C24H26F3N3OS and a molecular weight of 461.55 g/mol. Its IUPAC name is 2-cyclohexyl-1-[8-[[5-(trifluoromethyl)thiophen-3-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-cyclohexyl-1-[8-[[5-(trifluoromethyl)thiophen-3-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone
• PubChem CID: 121468553
• Molecular Formula: C24H26F3N3OS
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.17
• IUPAC Name: 2-cyclohexyl-1-[8-[[5-(trifluoromethyl)thiophen-3-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone
• SMILES: O=C(CC1CCCCC1)N1CCc2c(n(Cc3csc(C(F)(F)F)c3)c3ncccc23)C1
• InChI: InChI=1S/C24H26F3N3OS/c25-24(26,27)21-11-17(15-32-21)13-30-20-14-29(22(31)12-16-5-2-1-3-6-16)10-8-18(20)19-7-4-9-28-23(19)30/h4,7,9,11,15-16H,1-3,5-6,8,10,12-14H2
• InChIKey: LZNCFVNRKCYLOR-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 38.13 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[8-[[5-(trifluoromethyl)thiophen-3-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone?

The IUPAC name of 2-cyclohexyl-1-[8-[[5-(trifluoromethyl)thiophen-3-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone (CID 121468553) is 2-cyclohexyl-1-[8-[[5-(trifluoromethyl)thiophen-3-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone.

What is the SMILES notation for 2-cyclohexyl-1-[8-[[5-(trifluoromethyl)thiophen-3-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone?

The canonical SMILES for 2-cyclohexyl-1-[8-[[5-(trifluoromethyl)thiophen-3-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone is O=C(CC1CCCCC1)N1CCc2c(n(Cc3csc(C(F)(F)F)c3)c3ncccc23)C1.

What is the InChIKey of 2-cyclohexyl-1-[8-[[5-(trifluoromethyl)thiophen-3-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone?

The InChIKey is LZNCFVNRKCYLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3OS/c25-24(26,27)21-11-17(15-32-21)13-30-20-14-29(22(31)12-16-5-2-1-3-6-16)10-8-18(20)19-7-4-9-28-23(19)30/h4,7,9,11,15-16H,1-3,5-6,8,10,12-14H2.

What are the key properties of 2-cyclohexyl-1-[8-[[5-(trifluoromethyl)thiophen-3-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone?

2-cyclohexyl-1-[8-[[5-(trifluoromethyl)thiophen-3-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone has a molecular weight of 461.55 g/mol, XLogP of 6.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-1-[8-[[5-(trifluoromethyl)thiophen-3-yl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone is sourced from PubChem (CID 121468553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).