2-[2-ethoxy-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]-N-naphthalen-2-ylacetamide

C35H26F3N3O6S2 — CID 19255010

IUPAC2-[2-ethoxy-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]-N-naphthalen-2-ylacetamide
SMILESCCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]23)ccc1OCC(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C35H26F3N3O6S2/c1-2-46-25-16-20(12-14-24(25)47-17-26(42)39-21-13-11-18-7-3-4-8-19(18)15-21)27-28-30(48-31-29(27)49-34(45)40-31)33(44)41(32(28)43)23-10-6-5-9-22(23)35(36,37)38/h3-16,27-28,30H,2,17H2,1H3,(H,39,42)(H,40,45)/t27-,28-,30+/m0/s1
InChIKeySMLQMECYOQLDCX-TWLDFKIOSA-N
MW705.74 g/mol
LogP6.82
Rot. Bonds8

About 2-[2-ethoxy-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]-N-naphthalen-2-ylacetamide

2-[2-ethoxy-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]-N-naphthalen-2-ylacetamide (PubChem CID 19255010) has the molecular formula C35H26F3N3O6S2 and a molecular weight of 705.74 g/mol. Its IUPAC name is 2-[2-ethoxy-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]-N-naphthalen-2-ylacetamide.

Molecular Properties

Compound Name2-[2-ethoxy-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]-N-naphthalen-2-ylacetamide
PubChem CID19255010
Molecular FormulaC35H26F3N3O6S2
Molecular Weight705.74 g/mol
Exact Mass705.12
IUPAC Name2-[2-ethoxy-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]-N-naphthalen-2-ylacetamide
SMILESCCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]23)ccc1OCC(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C35H26F3N3O6S2/c1-2-46-25-16-20(12-14-24(25)47-17-26(42)39-21-13-11-18-7-3-4-8-19(18)15-21)27-28-30(48-31-29(27)49-34(45)40-31)33(44)41(32(28)43)23-10-6-5-9-22(23)35(36,37)38/h3-16,27-28,30H,2,17H2,1H3,(H,39,42)(H,40,45)/t27-,28-,30+/m0/s1
InChIKeySMLQMECYOQLDCX-TWLDFKIOSA-N
XLogP6.82
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.74
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-ethoxy-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]-N-naphthalen-2-ylacetamide with MolForge

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Related Compounds

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]-N-naphthalen-2-ylacetamide
CID 43852828
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-(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
2-[2-ethoxy-4-[(8S)-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-naphthalen-2-ylacetamide
CID 78580137
2-[2-ethoxy-4-[(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]-N-phenylacetamide
CID 19255120
2-[2-ethoxy-4-[(8S)-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]-N-phenylacetamide
CID 78579884
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
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
ethyl 2-[2-methoxy-4-[(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]acetate
CID 78579958
2-[2-ethoxy-4-[(8S)-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]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 78581568
2-[2-ethoxy-4-[(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]-N-(4-hydroxyphenyl)acetamide
CID 19254627
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-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]-N-naphthalen-2-ylacetamide?
The IUPAC name of 2-[2-ethoxy-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]-N-naphthalen-2-ylacetamide (CID 19255010) is 2-[2-ethoxy-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]-N-naphthalen-2-ylacetamide.
What is the SMILES notation for 2-[2-ethoxy-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]-N-naphthalen-2-ylacetamide?
The canonical SMILES for 2-[2-ethoxy-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]-N-naphthalen-2-ylacetamide is CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]23)ccc1OCC(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of 2-[2-ethoxy-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]-N-naphthalen-2-ylacetamide?
The InChIKey is SMLQMECYOQLDCX-TWLDFKIOSA-N. The full InChI is InChI=1S/C35H26F3N3O6S2/c1-2-46-25-16-20(12-14-24(25)47-17-26(42)39-21-13-11-18-7-3-4-8-19(18)15-21)27-28-30(48-31-29(27)49-34(45)40-31)33(44)41(32(28)43)23-10-6-5-9-22(23)35(36,37)38/h3-16,27-28,30H,2,17H2,1H3,(H,39,42)(H,40,45)/t27-,28-,30+/m0/s1.
What are the key properties of 2-[2-ethoxy-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]-N-naphthalen-2-ylacetamide?
2-[2-ethoxy-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]-N-naphthalen-2-ylacetamide has a molecular weight of 705.74 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-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]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 19255010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).