(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

C27H26ClF3N4O4 — CID 158945647

About (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

(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 (PubChem CID 158945647) has the molecular formula C27H26ClF3N4O4 and a molecular weight of 562.98 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158945647
• Molecular Formula: C27H26ClF3N4O4
• Molecular Weight: 562.98 g/mol
• Exact Mass: 562.16
• IUPAC Name: (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
• SMILES: CCCCN1C(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)N2CCC[C@H]2C1=O
• InChI: InChI=1S/C27H26ClF3N4O4/c1-2-3-13-34-24(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/h4,6-7,9-12,15,21H,2-3,5,8,13-14,16H2,1H3/t21-/m0/s1
• InChIKey: GVWAPQXOPKMQCU-NRFANRHFSA-N
• XLogP: 6.03
• TPSA: 76.90 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.98
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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 (CID 158945647) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCCN1C(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)N2CCC[C@H]2C1=O.

What is the InChIKey of (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?

The InChIKey is GVWAPQXOPKMQCU-NRFANRHFSA-N. The full InChI is InChI=1S/C27H26ClF3N4O4/c1-2-3-13-34-24(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/h4,6-7,9-12,15,21H,2-3,5,8,13-14,16H2,1H3/t21-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 562.98 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 158945647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).