2-[(1R,8R,9R)-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-[3-(trifluoromethyl)phenyl]acetamide

C30H18ClF6N3O4S2 — CID 19248623

IUPAC2-[(1R,8R,9R)-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-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]1S2)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H18ClF6N3O4S2/c31-17-9-7-14(8-10-17)21-22-23(26(43)40(25(22)42)19-6-2-4-16(12-19)30(35,36)37)45-27-24(21)46-28(44)39(27)13-20(41)38-18-5-1-3-15(11-18)29(32,33)34/h1-12,21-23H,13H2,(H,38,41)/t21-,22-,23+/m0/s1
InChIKeyFQYZRCIKHGHAAP-RJGXRXQPSA-N
MW698.07 g/mol
LogP7.04
Rot. Bonds5

About 2-[(1R,8R,9R)-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-[3-(trifluoromethyl)phenyl]acetamide

2-[(1R,8R,9R)-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-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 19248623) has the molecular formula C30H18ClF6N3O4S2 and a molecular weight of 698.07 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-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-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(1R,8R,9R)-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-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID19248623
Molecular FormulaC30H18ClF6N3O4S2
Molecular Weight698.07 g/mol
Exact Mass697.03
IUPAC Name2-[(1R,8R,9R)-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-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]1S2)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H18ClF6N3O4S2/c31-17-9-7-14(8-10-17)21-22-23(26(43)40(25(22)42)19-6-2-4-16(12-19)30(35,36)37)45-27-24(21)46-28(44)39(27)13-20(41)38-18-5-1-3-15(11-18)29(32,33)34/h1-12,21-23H,13H2,(H,38,41)/t21-,22-,23+/m0/s1
InChIKeyFQYZRCIKHGHAAP-RJGXRXQPSA-N
XLogP7.04
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.07
LogP ≤ 57.04
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-(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-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-[(8S)-8,11-bis(4-chlorophenyl)-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 103596477
2-[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-[3-(trifluoromethyl)phenyl]acetamide
CID 21227634
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
2-[(8R)-8-(4-tert-butylphenyl)-11-(4-chlorophenyl)-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 43846044
2-[(1R,8R,9R)-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-[2-(trifluoromethyl)phenyl]acetamide
CID 19248713
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-[(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-[(8R)-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-[3-(trifluoromethyl)phenyl]acetamide
CID 43846402
2-[(1S,8R,9S)-11-(4-chlorophenyl)-5,10,12-trioxo-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18862323
8-(4-chlorophenyl)-5,10,12-trioxo-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-11-carboxamide
CID 21227046
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,8R,9R)-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-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(1R,8R,9R)-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-[3-(trifluoromethyl)phenyl]acetamide (CID 19248623) is 2-[(1R,8R,9R)-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-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(1R,8R,9R)-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-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(1R,8R,9R)-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-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cn1c2c(sc1=O)[C@@H](c1ccc(Cl)cc1)[C@@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]1S2)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(1R,8R,9R)-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-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FQYZRCIKHGHAAP-RJGXRXQPSA-N. The full InChI is InChI=1S/C30H18ClF6N3O4S2/c31-17-9-7-14(8-10-17)21-22-23(26(43)40(25(22)42)19-6-2-4-16(12-19)30(35,36)37)45-27-24(21)46-28(44)39(27)13-20(41)38-18-5-1-3-15(11-18)29(32,33)34/h1-12,21-23H,13H2,(H,38,41)/t21-,22-,23+/m0/s1.
What are the key properties of 2-[(1R,8R,9R)-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-[3-(trifluoromethyl)phenyl]acetamide?
2-[(1R,8R,9R)-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-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 698.07 g/mol, XLogP of 7.04, 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-(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-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 19248623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).