N-(4-chlorophenyl)-2-[3-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide

C29H19ClF3N3O5S2 — CID 78579720

IUPACN-(4-chlorophenyl)-2-[3-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
SMILESO=C(COc1cccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C29H19ClF3N3O5S2/c30-15-8-10-16(11-9-15)34-20(37)13-41-17-5-3-4-14(12-17)21-22-24(42-25-23(21)43-28(40)35-25)27(39)36(26(22)38)19-7-2-1-6-18(19)29(31,32)33/h1-12,21-22,24H,13H2,(H,34,37)(H,35,40)/t21-,22?,24?/m1/s1
InChIKeyILERLAXINJVGCC-ZLHNRXBCSA-N
MW646.07 g/mol
LogP5.92
Rot. Bonds6

About N-(4-chlorophenyl)-2-[3-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide

N-(4-chlorophenyl)-2-[3-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (PubChem CID 78579720) has the molecular formula C29H19ClF3N3O5S2 and a molecular weight of 646.07 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[3-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[3-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
PubChem CID78579720
Molecular FormulaC29H19ClF3N3O5S2
Molecular Weight646.07 g/mol
Exact Mass645.04
IUPAC NameN-(4-chlorophenyl)-2-[3-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
SMILESO=C(COc1cccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C29H19ClF3N3O5S2/c30-15-8-10-16(11-9-15)34-20(37)13-41-17-5-3-4-14(12-17)21-22-24(42-25-23(21)43-28(40)35-25)27(39)36(26(22)38)19-7-2-1-6-18(19)29(31,32)33/h1-12,21-22,24H,13H2,(H,34,37)(H,35,40)/t21-,22?,24?/m1/s1
InChIKeyILERLAXINJVGCC-ZLHNRXBCSA-N
XLogP5.92
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.07
LogP ≤ 55.92
H-Bond Donors ≤ 52
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-(4-chlorophenyl)-2-[3-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide with MolForge

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Related Compounds

N-[3-(trifluoromethyl)phenyl]-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 19254962
N-[2-(trifluoromethyl)phenyl]-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 19254968
ethyl 4-[[2-[3-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
CID 43852799
N-(4-chlorophenyl)-2-[2-methoxy-4-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 19254977
N-(4-chlorophenyl)-2-[2-methoxy-4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43852813
N-(2-methylphenyl)-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 19254971
N-(2-methylphenyl)-2-[3-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43852807
N-(3,4-dichlorophenyl)-2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43852793
N-(4-chlorophenyl)-2-[3-[11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43851787
2-[3-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19254204
2-[3-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 19254211
N-(4-fluorophenyl)-2-[3-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 19255087

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[3-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[3-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (CID 78579720) is N-(4-chlorophenyl)-2-[3-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[3-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[3-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is O=C(COc1cccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)c1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[3-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?
The InChIKey is ILERLAXINJVGCC-ZLHNRXBCSA-N. The full InChI is InChI=1S/C29H19ClF3N3O5S2/c30-15-8-10-16(11-9-15)34-20(37)13-41-17-5-3-4-14(12-17)21-22-24(42-25-23(21)43-28(40)35-25)27(39)36(26(22)38)19-7-2-1-6-18(19)29(31,32)33/h1-12,21-22,24H,13H2,(H,34,37)(H,35,40)/t21-,22?,24?/m1/s1.
What are the key properties of N-(4-chlorophenyl)-2-[3-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?
N-(4-chlorophenyl)-2-[3-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide has a molecular weight of 646.07 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[3-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is sourced from PubChem (CID 78579720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).