8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;methane

C128H140Cl3F11N20O18 — CID 158945644

About 8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;methane

8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;methane (PubChem CID 158945644) has the molecular formula C128H140Cl3F11N20O18 and a molecular weight of 2561.99 g/mol. Its IUPAC name is 8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;methane.

Molecular Properties

• Compound Name: 8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;methane
• PubChem CID: 158945644
• Molecular Formula: C128H140Cl3F11N20O18
• Molecular Weight: 2561.99 g/mol
• Exact Mass: 2558.95
• IUPAC Name: 8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;methane
• SMILES: C.CCCCN1C(=O)c2c(nc(Oc3cccc(F)c3)n2CCCC)N2CCC[C@@H]2C1=O.CCCCN1C(=O)c2c(nc(Oc3cccc(F)c3)n2CCCC)N2CCC[C@H]2C1=O.CCCCN1C(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)N2CCCC2C1=O.CCCCN1C(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)N2CCC[C@@H]2C1=O.CCCCN1C(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)N2CCC[C@H]2C1=O
• InChI: InChI=1S/3C27H26ClF3N4O4.2C23H29FN4O3.CH4/c3*1-2-3-13-34-24(36)21-8-5-14-33(21)23-22(25(34)37)35(16-17-9-11-18(28)12-10-17)26(32-23)38-19-6-4-7-20(15-19)39-27(29,30)31;2*1-3-5-12-27-19-20(25-23(27)31-17-10-7-9-16(24)15-17)26-14-8-11-18(26)21(29)28(22(19)30)13-6-4-2;/h3*4,6-7,9-12,15,21H,2-3,5,8,13-14,16H2,1H3;2*7,9-10,15,18H,3-6,8,11-14H2,1-2H3;1H4/t2*21-;;2*18-;/m10.10./s1
• InChIKey: JKUDVLSFPVIFLC-QCZZLDJISA-N
• XLogP: 27.45
• TPSA: 366.04 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 40
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2561.99
LogP ≤ 5	27.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;methane?

The IUPAC name of 8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;methane (CID 158945644) is 8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;methane.

What is the SMILES notation for 8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;methane?

The canonical SMILES for 8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;methane is C.CCCCN1C(=O)c2c(nc(Oc3cccc(F)c3)n2CCCC)N2CCC[C@@H]2C1=O.CCCCN1C(=O)c2c(nc(Oc3cccc(F)c3)n2CCCC)N2CCC[C@H]2C1=O.CCCCN1C(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)N2CCCC2C1=O.CCCCN1C(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)N2CCC[C@@H]2C1=O.CCCCN1C(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)N2CCC[C@H]2C1=O.

What is the InChIKey of 8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;methane?

The InChIKey is JKUDVLSFPVIFLC-QCZZLDJISA-N. The full InChI is InChI=1S/3C27H26ClF3N4O4.2C23H29FN4O3.CH4/c3*1-2-3-13-34-24(36)21-8-5-14-33(21)23-22(25(34)37)35(16-17-9-11-18(28)12-10-17)26(32-23)38-19-6-4-7-20(15-19)39-27(29,30)31;2*1-3-5-12-27-19-20(25-23(27)31-17-10-7-9-16(24)15-17)26-14-8-11-18(26)21(29)28(22(19)30)13-6-4-2;/h3*4,6-7,9-12,15,21H,2-3,5,8,13-14,16H2,1H3;2*7,9-10,15,18H,3-6,8,11-14H2,1-2H3;1H4/t2*21-;;2*18-;/m10.10./s1.

What are the key properties of 8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;methane?

8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;methane has a molecular weight of 2561.99 g/mol, XLogP of 27.45, 40 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-8-butyl-5-[(4-chlorophenyl)methyl]-4-[3-(trifluoromethoxy)phenoxy]-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10S)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;(10R)-5,8-dibutyl-4-(3-fluorophenoxy)-1,3,5,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),3-diene-7,9-dione;methane is sourced from PubChem (CID 158945644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).