2-[8-(4-chlorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C30H21ClF3N3O4S2 — CID 16558123

IUPAC2-[8-(4-chlorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4cccc(C(F)(F)F)c4)C(c4ccc(Cl)cc4)C3C2=O)cc1
InChIInChI=1S/C30H21ClF3N3O4S2/c1-15-5-11-20(12-6-15)37-26(39)23-22(16-7-9-18(31)10-8-16)25-28(42-24(23)27(37)40)36(29(41)43-25)14-21(38)35-19-4-2-3-17(13-19)30(32,33)34/h2-13,22-24H,14H2,1H3,(H,35,38)
InChIKeyYMHHRBVOPOZJET-UHFFFAOYSA-N
MW644.10 g/mol
LogP6.32
Rot. Bonds5

About 2-[8-(4-chlorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[8-(4-chlorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 16558123) has the molecular formula C30H21ClF3N3O4S2 and a molecular weight of 644.10 g/mol. Its IUPAC name is 2-[8-(4-chlorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[8-(4-chlorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID16558123
Molecular FormulaC30H21ClF3N3O4S2
Molecular Weight644.10 g/mol
Exact Mass643.06
IUPAC Name2-[8-(4-chlorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4cccc(C(F)(F)F)c4)C(c4ccc(Cl)cc4)C3C2=O)cc1
InChIInChI=1S/C30H21ClF3N3O4S2/c1-15-5-11-20(12-6-15)37-26(39)23-22(16-7-9-18(31)10-8-16)25-28(42-24(23)27(37)40)36(29(41)43-25)14-21(38)35-19-4-2-3-17(13-19)30(32,33)34/h2-13,22-24H,14H2,1H3,(H,35,38)
InChIKeyYMHHRBVOPOZJET-UHFFFAOYSA-N
XLogP6.32
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.10
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[8-(4-chlorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(4-chlorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[8-(4-chlorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 16558123) is 2-[8-(4-chlorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[8-(4-chlorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[8-(4-chlorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4cccc(C(F)(F)F)c4)C(c4ccc(Cl)cc4)C3C2=O)cc1.
What is the InChIKey of 2-[8-(4-chlorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YMHHRBVOPOZJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClF3N3O4S2/c1-15-5-11-20(12-6-15)37-26(39)23-22(16-7-9-18(31)10-8-16)25-28(42-24(23)27(37)40)36(29(41)43-25)14-21(38)35-19-4-2-3-17(13-19)30(32,33)34/h2-13,22-24H,14H2,1H3,(H,35,38).
What are the key properties of 2-[8-(4-chlorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[8-(4-chlorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 644.10 g/mol, XLogP of 6.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(4-chlorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 16558123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).