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

C29H18Cl2F3N3O4S2 — CID 19249623

IUPACN-(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
SMILESO=C(Cn1c2c(sc1=O)[C@@H](c1ccccc1)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1S2)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H18Cl2F3N3O4S2/c30-17-11-10-15(12-18(17)31)35-20(38)13-36-27-24(43-28(36)41)21(14-6-2-1-3-7-14)22-23(42-27)26(40)37(25(22)39)19-9-5-4-8-16(19)29(32,33)34/h1-12,21-23H,13H2,(H,35,38)/t21-,22-,23+/m0/s1
InChIKeySKJKUKDVASUDPB-RJGXRXQPSA-N
MW664.51 g/mol
LogP6.67
Rot. Bonds5

About 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

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 (PubChem CID 19249623) has the molecular formula C29H18Cl2F3N3O4S2 and a molecular weight of 664.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID19249623
Molecular FormulaC29H18Cl2F3N3O4S2
Molecular Weight664.51 g/mol
Exact Mass663.01
IUPAC NameN-(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
SMILESO=C(Cn1c2c(sc1=O)[C@@H](c1ccccc1)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1S2)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H18Cl2F3N3O4S2/c30-17-11-10-15(12-18(17)31)35-20(38)13-36-27-24(43-28(36)41)21(14-6-2-1-3-7-14)22-23(42-27)26(40)37(25(22)39)19-9-5-4-8-16(19)29(32,33)34/h1-12,21-23H,13H2,(H,35,38)/t21-,22-,23+/m0/s1
InChIKeySKJKUKDVASUDPB-RJGXRXQPSA-N
XLogP6.67
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.51
LogP ≤ 56.67
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-(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 with MolForge

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Related Compounds

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
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
N-naphthalen-2-yl-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 19249608
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
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
N-[2-(trifluoromethyl)phenyl]-2-[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 43848562
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-(trifluoromethyl)phenyl]acetamide
CID 16636039
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-(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-(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
2-[8-(4-tert-butylphenyl)-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 43848655
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Cn1c2c(sc1=O)[C@@H](c1ccccc1)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1S2)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is SKJKUKDVASUDPB-RJGXRXQPSA-N. The full InChI is InChI=1S/C29H18Cl2F3N3O4S2/c30-17-11-10-15(12-18(17)31)35-20(38)13-36-27-24(43-28(36)41)21(14-6-2-1-3-7-14)22-23(42-27)26(40)37(25(22)39)19-9-5-4-8-16(19)29(32,33)34/h1-12,21-23H,13H2,(H,35,38)/t21-,22-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 664.51 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19249623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).