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

C30H22F3N3O4S2 — CID 43846374

IUPACN-(4-methylphenyl)-2-[(8R)-5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2)C2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C2S3)cc1
InChIInChI=1S/C30H22F3N3O4S2/c1-16-10-12-19(13-11-16)34-21(37)15-35-28-25(42-29(35)40)22(17-6-3-2-4-7-17)23-24(41-28)27(39)36(26(23)38)20-9-5-8-18(14-20)30(31,32)33/h2-14,22-24H,15H2,1H3,(H,34,37)/t22-,23?,24?/m0/s1
InChIKeyUSACFBGDRBFTLT-BOMBAVFCSA-N
MW609.65 g/mol
LogP5.67
Rot. Bonds5

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

N-(4-methylphenyl)-2-[(8R)-5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 43846374) has the molecular formula C30H22F3N3O4S2 and a molecular weight of 609.65 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[(8R)-5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[(8R)-5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
PubChem CID43846374
Molecular FormulaC30H22F3N3O4S2
Molecular Weight609.65 g/mol
Exact Mass609.10
IUPAC NameN-(4-methylphenyl)-2-[(8R)-5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
SMILESCc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2)C2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C2S3)cc1
InChIInChI=1S/C30H22F3N3O4S2/c1-16-10-12-19(13-11-16)34-21(37)15-35-28-25(42-29(35)40)22(17-6-3-2-4-7-17)23-24(41-28)27(39)36(26(23)38)20-9-5-8-18(14-20)30(31,32)33/h2-14,22-24H,15H2,1H3,(H,34,37)/t22-,23?,24?/m0/s1
InChIKeyUSACFBGDRBFTLT-BOMBAVFCSA-N
XLogP5.67
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.65
LogP ≤ 55.67
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-(4-methylphenyl)-2-[(8R)-5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]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

N-phenyl-2-[(8S)-5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 103596680
2-[(1S,8R,9S)-8-(4-hydroxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
CID 18862653
2-[(8S)-8-(4-chlorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methylphenyl)acetamide
CID 103596701
N-(3-methylphenyl)-2-[5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43847782
N-(4-fluorophenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19248603
N-(4-methylphenyl)-2-[(1R,8R,9R)-5,10,12-trioxo-8,11-diphenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249128
N-(4-sulfamoylphenyl)-2-[(8R)-5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43846422
2-[8-(4-fluorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
CID 43847788
2-[(1R,8R,9R)-8-(4-bromophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 19248732
2-[(8S)-8-(4-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
CID 16635406
2-[8-(4-methoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
CID 43847844
2-[(8S)-8-(4-fluorophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
CID 103596758

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[(8R)-5,10,12-trioxo-8-phenyl-11-[3-(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-(4-methylphenyl)-2-[(8R)-5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 43846374) is N-(4-methylphenyl)-2-[(8R)-5,10,12-trioxo-8-phenyl-11-[3-(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-(4-methylphenyl)-2-[(8R)-5,10,12-trioxo-8-phenyl-11-[3-(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-(4-methylphenyl)-2-[(8R)-5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is Cc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccccc2)C2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C2S3)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[(8R)-5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The InChIKey is USACFBGDRBFTLT-BOMBAVFCSA-N. The full InChI is InChI=1S/C30H22F3N3O4S2/c1-16-10-12-19(13-11-16)34-21(37)15-35-28-25(42-29(35)40)22(17-6-3-2-4-7-17)23-24(41-28)27(39)36(26(23)38)20-9-5-8-18(14-20)30(31,32)33/h2-14,22-24H,15H2,1H3,(H,34,37)/t22-,23?,24?/m0/s1.
What are the key properties of N-(4-methylphenyl)-2-[(8R)-5,10,12-trioxo-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
N-(4-methylphenyl)-2-[(8R)-5,10,12-trioxo-8-phenyl-11-[3-(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 609.65 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[(8R)-5,10,12-trioxo-8-phenyl-11-[3-(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 43846374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).