2-cyclohexyl-1-[8-[[4-(difluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone

C26H29F2N3O — CID 121468571

About 2-cyclohexyl-1-[8-[[4-(difluoromethyl)phenyl]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-[[4-(difluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone (PubChem CID 121468571) has the molecular formula C26H29F2N3O and a molecular weight of 437.53 g/mol. Its IUPAC name is 2-cyclohexyl-1-[8-[[4-(difluoromethyl)phenyl]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-[[4-(difluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone
• PubChem CID: 121468571
• Molecular Formula: C26H29F2N3O
• Molecular Weight: 437.53 g/mol
• Exact Mass: 437.23
• IUPAC Name: 2-cyclohexyl-1-[8-[[4-(difluoromethyl)phenyl]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(Cc3ccc(C(F)F)cc3)c3ncccc23)C1
• InChI: InChI=1S/C26H29F2N3O/c27-25(28)20-10-8-19(9-11-20)16-31-23-17-30(24(32)15-18-5-2-1-3-6-18)14-12-21(23)22-7-4-13-29-26(22)31/h4,7-11,13,18,25H,1-3,5-6,12,14-17H2
• InChIKey: ASXBBBWCNKEOFT-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.53
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[8-[[4-(difluoromethyl)phenyl]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-[[4-(difluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone (CID 121468571) is 2-cyclohexyl-1-[8-[[4-(difluoromethyl)phenyl]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-[[4-(difluoromethyl)phenyl]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-[[4-(difluoromethyl)phenyl]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(Cc3ccc(C(F)F)cc3)c3ncccc23)C1.

What is the InChIKey of 2-cyclohexyl-1-[8-[[4-(difluoromethyl)phenyl]methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]ethanone?

The InChIKey is ASXBBBWCNKEOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N3O/c27-25(28)20-10-8-19(9-11-20)16-31-23-17-30(24(32)15-18-5-2-1-3-6-18)14-12-21(23)22-7-4-13-29-26(22)31/h4,7-11,13,18,25H,1-3,5-6,12,14-17H2.

What are the key properties of 2-cyclohexyl-1-[8-[[4-(difluoromethyl)phenyl]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-[[4-(difluoromethyl)phenyl]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 437.53 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-1-[8-[[4-(difluoromethyl)phenyl]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 121468571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).