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

C30H19F6N3O4S2 — CID 43848562

IUPACN-[2-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
SMILESO=C(Cn1c2c(sc1=O)C(c1ccccc1)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C1S2)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C30H19F6N3O4S2/c31-29(32,33)16-10-4-6-12-18(16)37-20(40)14-38-27-24(45-28(38)43)21(15-8-2-1-3-9-15)22-23(44-27)26(42)39(25(22)41)19-13-7-5-11-17(19)30(34,35)36/h1-13,21-23H,14H2,(H,37,40)
InChIKeyFYIREEFGLISLLN-UHFFFAOYSA-N
MW663.62 g/mol
LogP6.38
Rot. Bonds5

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

N-[2-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 43848562) has the molecular formula C30H19F6N3O4S2 and a molecular weight of 663.62 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
PubChem CID43848562
Molecular FormulaC30H19F6N3O4S2
Molecular Weight663.62 g/mol
Exact Mass663.07
IUPAC NameN-[2-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
SMILESO=C(Cn1c2c(sc1=O)C(c1ccccc1)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C1S2)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C30H19F6N3O4S2/c31-29(32,33)16-10-4-6-12-18(16)37-20(40)14-38-27-24(45-28(38)43)21(15-8-2-1-3-9-15)22-23(44-27)26(42)39(25(22)41)19-13-7-5-11-17(19)30(34,35)36/h1-13,21-23H,14H2,(H,37,40)
InChIKeyFYIREEFGLISLLN-UHFFFAOYSA-N
XLogP6.38
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.62
LogP ≤ 56.38
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 N-[2-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide with MolForge

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Related Compounds

2-[(1R,8R,9R)-8-(4-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19249527
N-naphthalen-2-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249608
N-[2-(trifluoromethyl)phenyl]-2-[(8S)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16636131
2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43847182
2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43848563
2-[(1R,8R,9R)-8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19249519
N-(3-methylphenyl)-2-[(8S)-5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16636154
N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249623
2-[(8S)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16636134
2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide
CID 16636201
2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 16635985
N-(2-methylphenyl)-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16636173

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The IUPAC name of N-[2-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 43848562) is N-[2-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.
What is the SMILES notation for N-[2-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The canonical SMILES for N-[2-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is O=C(Cn1c2c(sc1=O)C(c1ccccc1)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C1S2)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The InChIKey is FYIREEFGLISLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F6N3O4S2/c31-29(32,33)16-10-4-6-12-18(16)37-20(40)14-38-27-24(45-28(38)43)21(15-8-2-1-3-9-15)22-23(44-27)26(42)39(25(22)41)19-13-7-5-11-17(19)30(34,35)36/h1-13,21-23H,14H2,(H,37,40).
What are the key properties of N-[2-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
N-[2-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 663.62 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 43848562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).