2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C33H27BrF3N3O4S2 — CID 19247631

IUPAC2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)c3S[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C33H27BrF3N3O4S2/c1-32(2,3)18-10-8-17(9-11-18)24-25-26(29(43)40(28(25)42)20-14-12-19(34)13-15-20)45-30-27(24)46-31(44)39(30)16-23(41)38-22-7-5-4-6-21(22)33(35,36)37/h4-15,24-26H,16H2,1-3H3,(H,38,41)/t24-,25-,26+/m0/s1
InChIKeyNEFYQGPWJDIUNU-KKUQBAQOSA-N
MW730.63 g/mol
LogP7.42
Rot. Bonds5

About 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 19247631) has the molecular formula C33H27BrF3N3O4S2 and a molecular weight of 730.63 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID19247631
Molecular FormulaC33H27BrF3N3O4S2
Molecular Weight730.63 g/mol
Exact Mass729.06
IUPAC Name2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCC(C)(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)c3S[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C33H27BrF3N3O4S2/c1-32(2,3)18-10-8-17(9-11-18)24-25-26(29(43)40(28(25)42)20-14-12-19(34)13-15-20)45-30-27(24)46-31(44)39(30)16-23(41)38-22-7-5-4-6-21(22)33(35,36)37/h4-15,24-26H,16H2,1-3H3,(H,38,41)/t24-,25-,26+/m0/s1
InChIKeyNEFYQGPWJDIUNU-KKUQBAQOSA-N
XLogP7.42
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.63
LogP ≤ 57.42
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-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R,8R,9R)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19247901
2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19247634
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
2-[(1R,8R,9R)-11-(4-bromophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19247632
2-[(8S)-8,11-bis(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
CID 16634738
2-[11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 43847010
2-[(8S)-8-(4-fluorophenyl)-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-[2-(trifluoromethyl)phenyl]acetamide
CID 16634500
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-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43848294
2-[(8S)-8-(4-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
CID 16636448
2-[(1R,8R,9R)-11-(4-bromophenyl)-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-methylphenyl)acetamide
CID 19247673
2-[8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43848843

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 19247631) is 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is CC(C)(C)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)c3S[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]23)cc1.
What is the InChIKey of 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NEFYQGPWJDIUNU-KKUQBAQOSA-N. The full InChI is InChI=1S/C33H27BrF3N3O4S2/c1-32(2,3)18-10-8-17(9-11-18)24-25-26(29(43)40(28(25)42)20-14-12-19(34)13-15-20)45-30-27(24)46-31(44)39(30)16-23(41)38-22-7-5-4-6-21(22)33(35,36)37/h4-15,24-26H,16H2,1-3H3,(H,38,41)/t24-,25-,26+/m0/s1.
What are the key properties of 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 730.63 g/mol, XLogP of 7.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 19247631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).