N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-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]acetamide

C30H20Cl2F3N3O5S2 — CID 19248823

IUPACN-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-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]acetamide
SMILESCOc1ccccc1[C@@H]1c2sc(=O)n(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2S[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C30H20Cl2F3N3O5S2/c1-43-20-8-3-2-7-17(20)22-23-24(27(41)38(26(23)40)16-6-4-5-14(11-16)30(33,34)35)44-28-25(22)45-29(42)37(28)13-21(39)36-15-9-10-18(31)19(32)12-15/h2-12,22-24H,13H2,1H3,(H,36,39)/t22-,23-,24+/m0/s1
InChIKeyDBMBADKIAFEMMS-KMDXXIMOSA-N
MW694.54 g/mol
LogP6.68
Rot. Bonds6

About N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-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]acetamide

N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-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]acetamide (PubChem CID 19248823) has the molecular formula C30H20Cl2F3N3O5S2 and a molecular weight of 694.54 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-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]acetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-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]acetamide
PubChem CID19248823
Molecular FormulaC30H20Cl2F3N3O5S2
Molecular Weight694.54 g/mol
Exact Mass693.02
IUPAC NameN-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-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]acetamide
SMILESCOc1ccccc1[C@@H]1c2sc(=O)n(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2S[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12
InChIInChI=1S/C30H20Cl2F3N3O5S2/c1-43-20-8-3-2-7-17(20)22-23-24(27(41)38(26(23)40)16-6-4-5-14(11-16)30(33,34)35)44-28-25(22)45-29(42)37(28)13-21(39)36-15-9-10-18(31)19(32)12-15/h2-12,22-24H,13H2,1H3,(H,36,39)/t22-,23-,24+/m0/s1
InChIKeyDBMBADKIAFEMMS-KMDXXIMOSA-N
XLogP6.68
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.54
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2-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]acetamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-[(8S)-8-(2-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]acetamide
CID 16635253
2-[(8S)-8-(2-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-phenylacetamide
CID 16635246
N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249363
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-(4-hydroxyphenyl)-2-[8-(2-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]acetamide
CID 43847777
N-(4-methoxyphenyl)-2-[(8S)-8-(2-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]acetamide
CID 16635309
2-[(8S)-8-(2-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-(3-methylphenyl)acetamide
CID 16635354
2-[(8S)-11-(4-fluorophenyl)-8-(2-methoxyphenyl)-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 16636314
2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-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 19248731
2-[(1S,8R,9S)-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]-N-(4-fluorophenyl)acetamide
CID 18862667
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

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-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]acetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-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]acetamide (CID 19248823) is N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-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]acetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-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]acetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-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]acetamide is COc1ccccc1[C@@H]1c2sc(=O)n(CC(=O)Nc3ccc(Cl)c(Cl)c3)c2S[C@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]12.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-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]acetamide?
The InChIKey is DBMBADKIAFEMMS-KMDXXIMOSA-N. The full InChI is InChI=1S/C30H20Cl2F3N3O5S2/c1-43-20-8-3-2-7-17(20)22-23-24(27(41)38(26(23)40)16-6-4-5-14(11-16)30(33,34)35)44-28-25(22)45-29(42)37(28)13-21(39)36-15-9-10-18(31)19(32)12-15/h2-12,22-24H,13H2,1H3,(H,36,39)/t22-,23-,24+/m0/s1.
What are the key properties of N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-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]acetamide?
N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-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]acetamide has a molecular weight of 694.54 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-[(1R,8R,9R)-8-(2-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]acetamide is sourced from PubChem (CID 19248823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).