N-(3,4-dichlorophenyl)-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]acetamide

C31H22Cl2F3N3O6S2 — CID 19249624

IUPACN-(3,4-dichlorophenyl)-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]acetamide
SMILESCOc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)c(Cl)c4)c3S[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]23)cc1OC
InChIInChI=1S/C31H22Cl2F3N3O6S2/c1-44-20-10-7-14(11-21(20)45-2)23-24-25(28(42)39(27(24)41)19-6-4-3-5-16(19)31(34,35)36)46-29-26(23)47-30(43)38(29)13-22(40)37-15-8-9-17(32)18(33)12-15/h3-12,23-25H,13H2,1-2H3,(H,37,40)/t23-,24-,25+/m0/s1
InChIKeyMRNKJLBNMILFDN-CCDWMCETSA-N
MW724.57 g/mol
LogP6.69
Rot. Bonds7

About N-(3,4-dichlorophenyl)-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]acetamide

N-(3,4-dichlorophenyl)-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]acetamide (PubChem CID 19249624) has the molecular formula C31H22Cl2F3N3O6S2 and a molecular weight of 724.57 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-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]acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-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]acetamide
PubChem CID19249624
Molecular FormulaC31H22Cl2F3N3O6S2
Molecular Weight724.57 g/mol
Exact Mass723.03
IUPAC NameN-(3,4-dichlorophenyl)-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]acetamide
SMILESCOc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)c(Cl)c4)c3S[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]23)cc1OC
InChIInChI=1S/C31H22Cl2F3N3O6S2/c1-44-20-10-7-14(11-21(20)45-2)23-24-25(28(42)39(27(24)41)19-6-4-3-5-16(19)31(34,35)36)46-29-26(23)47-30(43)38(29)13-22(40)37-15-8-9-17(32)18(33)12-15/h3-12,23-25H,13H2,1-2H3,(H,37,40)/t23-,24-,25+/m0/s1
InChIKeyMRNKJLBNMILFDN-CCDWMCETSA-N
XLogP6.69
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.57
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-(3,4-dichlorophenyl)-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]acetamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-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]acetamide
CID 19249384
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-[(8S)-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-(3,4-dichlorophenyl)acetamide
CID 16636234
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-(3,4-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
N-(3,4-dichlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-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]acetamide
CID 43847858
N-(3,4-dichlorophenyl)-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]acetamide
CID 43848680
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-2-ylacetamide
CID 16636216
N-(4-chlorophenyl)-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]acetamide
CID 16635991
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-[(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
N-(4-methoxyphenyl)-2-[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]acetamide
CID 43848557

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-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]acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-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]acetamide (CID 19249624) is N-(3,4-dichlorophenyl)-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]acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-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]acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-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]acetamide is COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(Cl)c(Cl)c4)c3S[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]23)cc1OC.
What is the InChIKey of N-(3,4-dichlorophenyl)-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]acetamide?
The InChIKey is MRNKJLBNMILFDN-CCDWMCETSA-N. The full InChI is InChI=1S/C31H22Cl2F3N3O6S2/c1-44-20-10-7-14(11-21(20)45-2)23-24-25(28(42)39(27(24)41)19-6-4-3-5-16(19)31(34,35)36)46-29-26(23)47-30(43)38(29)13-22(40)37-15-8-9-17(32)18(33)12-15/h3-12,23-25H,13H2,1-2H3,(H,37,40)/t23-,24-,25+/m0/s1.
What are the key properties of N-(3,4-dichlorophenyl)-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]acetamide?
N-(3,4-dichlorophenyl)-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]acetamide has a molecular weight of 724.57 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-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]acetamide is sourced from PubChem (CID 19249624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).