2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C33H28F4N4O4S2 — CID 19249802

IUPAC2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCN(CC)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)c3S[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C33H28F4N4O4S2/c1-3-39(4-2)20-13-9-18(10-14-20)25-26-27(30(44)41(29(26)43)21-15-11-19(34)12-16-21)46-31-28(25)47-32(45)40(31)17-24(42)38-23-8-6-5-7-22(23)33(35,36)37/h5-16,25-27H,3-4,17H2,1-2H3,(H,38,42)/t25-,26-,27+/m0/s1
InChIKeyMBFZGANSCWLIMF-GMQQYTKMSA-N
MW684.74 g/mol
LogP6.35
Rot. Bonds8

About 2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 19249802) has the molecular formula C33H28F4N4O4S2 and a molecular weight of 684.74 g/mol. Its IUPAC name is 2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID19249802
Molecular FormulaC33H28F4N4O4S2
Molecular Weight684.74 g/mol
Exact Mass684.15
IUPAC Name2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCCN(CC)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)c3S[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1
InChIInChI=1S/C33H28F4N4O4S2/c1-3-39(4-2)20-13-9-18(10-14-20)25-26-27(30(44)41(29(26)43)21-15-11-19(34)12-16-21)46-31-28(25)47-32(45)40(31)17-24(42)38-23-8-6-5-7-22(23)33(35,36)37/h5-16,25-27H,3-4,17H2,1-2H3,(H,38,42)/t25-,26-,27+/m0/s1
InChIKeyMBFZGANSCWLIMF-GMQQYTKMSA-N
XLogP6.35
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.74
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(8S)-8-(4-fluorophenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 16634500
2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 19249157
2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19247634
2-[11-(4-chlorophenyl)-8-[4-(dimethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43847195
2-[(8S)-8-[4-(diethylamino)phenyl]-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
CID 16634553
2-[(8S)-8-[4-(dimethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
CID 16636452
2-[8-[4-(dimethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 43848695
2-[11-(4-chlorophenyl)-8-[4-(diethylamino)phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide
CID 43847271
2-[8-(3-bromophenyl)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43848843
2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide
CID 19249876
ethyl 4-[8-[4-(diethylamino)phenyl]-4-[2-(4-fluoroanilino)-2-oxoethyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
CID 43847329
2-[(1R,8R,9R)-8-[4-(dimethylamino)phenyl]-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19248451

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 19249802) is 2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is CCN(CC)c1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)c3S[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]23)cc1.
What is the InChIKey of 2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MBFZGANSCWLIMF-GMQQYTKMSA-N. The full InChI is InChI=1S/C33H28F4N4O4S2/c1-3-39(4-2)20-13-9-18(10-14-20)25-26-27(30(44)41(29(26)43)21-15-11-19(34)12-16-21)46-31-28(25)47-32(45)40(31)17-24(42)38-23-8-6-5-7-22(23)33(35,36)37/h5-16,25-27H,3-4,17H2,1-2H3,(H,38,42)/t25-,26-,27+/m0/s1.
What are the key properties of 2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 684.74 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 19249802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).