2-[(1R,8R,9R)-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-(4-methylphenyl)acetamide

C30H21BrF3N3O4S2 — CID 19249409

IUPAC2-[(1R,8R,9R)-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-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccc(Br)c2)[C@@H]2C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]2S3)cc1
InChIInChI=1S/C30H21BrF3N3O4S2/c1-15-9-11-18(12-10-15)35-21(38)14-36-28-25(43-29(36)41)22(16-5-4-6-17(31)13-16)23-24(42-28)27(40)37(26(23)39)20-8-3-2-7-19(20)30(32,33)34/h2-13,22-24H,14H2,1H3,(H,35,38)/t22-,23-,24+/m0/s1
InChIKeyQLHNSSWATOZPHP-KMDXXIMOSA-N
MW688.55 g/mol
LogP6.43
Rot. Bonds5

About 2-[(1R,8R,9R)-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-(4-methylphenyl)acetamide

2-[(1R,8R,9R)-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-(4-methylphenyl)acetamide (PubChem CID 19249409) has the molecular formula C30H21BrF3N3O4S2 and a molecular weight of 688.55 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-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-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1R,8R,9R)-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-(4-methylphenyl)acetamide
PubChem CID19249409
Molecular FormulaC30H21BrF3N3O4S2
Molecular Weight688.55 g/mol
Exact Mass687.01
IUPAC Name2-[(1R,8R,9R)-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-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccc(Br)c2)[C@@H]2C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]2S3)cc1
InChIInChI=1S/C30H21BrF3N3O4S2/c1-15-9-11-18(12-10-15)35-21(38)14-36-28-25(43-29(36)41)22(16-5-4-6-17(31)13-16)23-24(42-28)27(40)37(26(23)39)20-8-3-2-7-19(20)30(32,33)34/h2-13,22-24H,14H2,1H3,(H,35,38)/t22-,23-,24+/m0/s1
InChIKeyQLHNSSWATOZPHP-KMDXXIMOSA-N
XLogP6.43
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.55
LogP ≤ 56.43
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)-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-(4-methylphenyl)acetamide with MolForge

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Related Compounds

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
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-(4-hydroxyphenyl)acetamide
CID 16636150
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-naphthalen-2-ylacetamide
CID 16636225
2-[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-(4-sulfamoylphenyl)acetamide
CID 43848513
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
2-[(1R,8R,9R)-8-(4-chlorophenyl)-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-(4-methylphenyl)acetamide
CID 19249403
2-[(1R,8R,9R)-8-(3-bromophenyl)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
CID 19247519
2-[(1R,8R,9R)-8-(3-bromophenyl)-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-(4-fluorophenyl)acetamide
CID 19247264
2-[8-[4-(dimethylamino)phenyl]-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-(4-methylphenyl)acetamide
CID 43848455
2-[(8S)-8-(3-bromophenyl)-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 16634455
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-(4-methylphenyl)acetamide
CID 16636014
2-[8-(3-bromophenyl)-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-(4-methoxyphenyl)acetamide
CID 43846798

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,8R,9R)-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-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(1R,8R,9R)-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-(4-methylphenyl)acetamide (CID 19249409) is 2-[(1R,8R,9R)-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-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(1R,8R,9R)-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-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(1R,8R,9R)-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-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2cccc(Br)c2)[C@@H]2C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]2S3)cc1.
What is the InChIKey of 2-[(1R,8R,9R)-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-(4-methylphenyl)acetamide?
The InChIKey is QLHNSSWATOZPHP-KMDXXIMOSA-N. The full InChI is InChI=1S/C30H21BrF3N3O4S2/c1-15-9-11-18(12-10-15)35-21(38)14-36-28-25(43-29(36)41)22(16-5-4-6-17(31)13-16)23-24(42-28)27(40)37(26(23)39)20-8-3-2-7-19(20)30(32,33)34/h2-13,22-24H,14H2,1H3,(H,35,38)/t22-,23-,24+/m0/s1.
What are the key properties of 2-[(1R,8R,9R)-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-(4-methylphenyl)acetamide?
2-[(1R,8R,9R)-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-(4-methylphenyl)acetamide has a molecular weight of 688.55 g/mol, XLogP of 6.43, 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)-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-(4-methylphenyl)acetamide is sourced from PubChem (CID 19249409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).