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

C30H19F6N3O5S2 — CID 19254584

IUPACN-[3-(trifluoromethyl)phenyl]-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(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]c3S[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]23)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H19F6N3O5S2/c31-29(32,33)15-5-2-7-17(11-15)37-20(40)13-44-19-9-1-4-14(10-19)21-22-24(45-25-23(21)46-28(43)38-25)27(42)39(26(22)41)18-8-3-6-16(12-18)30(34,35)36/h1-12,21-22,24H,13H2,(H,37,40)(H,38,43)/t21-,22-,24+/m0/s1
InChIKeyKQZCLZUCZRFRMU-WPFOTENUSA-N
MW679.62 g/mol
LogP6.29
Rot. Bonds6

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

N-[3-(trifluoromethyl)phenyl]-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (PubChem CID 19254584) has the molecular formula C30H19F6N3O5S2 and a molecular weight of 679.62 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(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-[3-(trifluoromethyl)phenyl]-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
PubChem CID19254584
Molecular FormulaC30H19F6N3O5S2
Molecular Weight679.62 g/mol
Exact Mass679.07
IUPAC NameN-[3-(trifluoromethyl)phenyl]-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(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]c3S[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]23)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H19F6N3O5S2/c31-29(32,33)15-5-2-7-17(11-15)37-20(40)13-44-19-9-1-4-14(10-19)21-22-24(45-25-23(21)46-28(43)38-25)27(42)39(26(22)41)18-8-3-6-16(12-18)30(34,35)36/h1-12,21-22,24H,13H2,(H,37,40)(H,38,43)/t21-,22-,24+/m0/s1
InChIKeyKQZCLZUCZRFRMU-WPFOTENUSA-N
XLogP6.29
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.62
LogP ≤ 56.29
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'}

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Related Compounds

N-[2-(trifluoromethyl)phenyl]-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 19254590
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-(4-sulfamoylphenyl)-2-[3-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43852422
N-(3-methylphenyl)-2-[4-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 78580020
N-(4-hydroxyphenyl)-2-[4-[(8S)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 78580019
2-[4-[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-[3-(trifluoromethyl)phenyl]acetamide
CID 43852024
ethyl 2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate
CID 19254594
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
N-[3-(trifluoromethyl)phenyl]-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 43852780
N-(4-hydroxyphenyl)-2-[3-[(8S)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 78580414
N-phenyl-2-[3-[(1R,9S,11S)-6,13,15-trioxo-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 43851030
2-[4-[(1R,8R,9R)-11-(4-nitrophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19254440

Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)phenyl]-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(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-[3-(trifluoromethyl)phenyl]-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (CID 19254584) is N-[3-(trifluoromethyl)phenyl]-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(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-[3-(trifluoromethyl)phenyl]-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(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-[3-(trifluoromethyl)phenyl]-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(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]c3S[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]23)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?
The InChIKey is KQZCLZUCZRFRMU-WPFOTENUSA-N. The full InChI is InChI=1S/C30H19F6N3O5S2/c31-29(32,33)15-5-2-7-17(11-15)37-20(40)13-44-19-9-1-4-14(10-19)21-22-24(45-25-23(21)46-28(43)38-25)27(42)39(26(22)41)18-8-3-6-16(12-18)30(34,35)36/h1-12,21-22,24H,13H2,(H,37,40)(H,38,43)/t21-,22-,24+/m0/s1.
What are the key properties of N-[3-(trifluoromethyl)phenyl]-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?
N-[3-(trifluoromethyl)phenyl]-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(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 679.62 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)phenyl]-2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(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 19254584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).