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

C30H21ClF3N3O6S2 — CID 19254977

IUPACN-(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
SMILESCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]23)ccc1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C30H21ClF3N3O6S2/c1-42-20-12-14(6-11-19(20)43-13-21(38)35-16-9-7-15(31)8-10-16)22-23-25(44-26-24(22)45-29(41)36-26)28(40)37(27(23)39)18-5-3-2-4-17(18)30(32,33)34/h2-12,22-23,25H,13H2,1H3,(H,35,38)(H,36,41)/t22-,23-,25+/m0/s1
InChIKeyLVGACJGPHQGPSM-SONWIMMPSA-N
MW676.09 g/mol
LogP5.93
Rot. Bonds7

About 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

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 (PubChem CID 19254977) has the molecular formula C30H21ClF3N3O6S2 and a molecular weight of 676.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID19254977
Molecular FormulaC30H21ClF3N3O6S2
Molecular Weight676.09 g/mol
Exact Mass675.05
IUPAC NameN-(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
SMILESCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]23)ccc1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C30H21ClF3N3O6S2/c1-42-20-12-14(6-11-19(20)43-13-21(38)35-16-9-7-15(31)8-10-16)22-23-25(44-26-24(22)45-29(41)36-26)28(40)37(27(23)39)18-5-3-2-4-17(18)30(32,33)34/h2-12,22-23,25H,13H2,1H3,(H,35,38)(H,36,41)/t22-,23-,25+/m0/s1
InChIKeyLVGACJGPHQGPSM-SONWIMMPSA-N
XLogP5.93
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.09
LogP ≤ 55.93
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 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 with MolForge

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Related Compounds

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
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
2-[4-chloro-2-[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-(4-methoxyphenyl)acetamide
CID 43852875
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
2-[4-chloro-2-[(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]-N-(4-hydroxyphenyl)acetamide
CID 78580180
2-[4-[(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]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 19254222
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
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
8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850274
(8S)-8-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581262
N-(4-methoxyphenyl)-2-[2-methoxy-4-(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 43852695
N-(4-methoxyphenyl)-2-[2-methoxy-4-[(1R,8R,9R)-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 19254859

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccccc4C(F)(F)F)C(=O)[C@@H]23)ccc1OCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is LVGACJGPHQGPSM-SONWIMMPSA-N. The full InChI is InChI=1S/C30H21ClF3N3O6S2/c1-42-20-12-14(6-11-19(20)43-13-21(38)35-16-9-7-15(31)8-10-16)22-23-25(44-26-24(22)45-29(41)36-26)28(40)37(27(23)39)18-5-3-2-4-17(18)30(32,33)34/h2-12,22-23,25H,13H2,1H3,(H,35,38)(H,36,41)/t22-,23-,25+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 676.09 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19254977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).