N-(4-fluorophenyl)-2-[2-[(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

C29H19F4N3O5S2 — CID 19255015

IUPACN-(4-fluorophenyl)-2-[2-[(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
SMILESO=C(COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]12)Nc1ccc(F)cc1
InChIInChI=1S/C29H19F4N3O5S2/c30-14-9-11-15(12-10-14)34-20(37)13-41-19-8-4-1-5-16(19)21-22-24(42-25-23(21)43-28(40)35-25)27(39)36(26(22)38)18-7-3-2-6-17(18)29(31,32)33/h1-12,21-22,24H,13H2,(H,34,37)(H,35,40)/t21-,22-,24+/m0/s1
InChIKeyLMQQXMSHFRISSD-WPFOTENUSA-N
MW629.61 g/mol
LogP5.41
Rot. Bonds6

About N-(4-fluorophenyl)-2-[2-[(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-fluorophenyl)-2-[2-[(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 19255015) has the molecular formula C29H19F4N3O5S2 and a molecular weight of 629.61 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[2-[(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-fluorophenyl)-2-[2-[(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 CID19255015
Molecular FormulaC29H19F4N3O5S2
Molecular Weight629.61 g/mol
Exact Mass629.07
IUPAC NameN-(4-fluorophenyl)-2-[2-[(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
SMILESO=C(COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]12)Nc1ccc(F)cc1
InChIInChI=1S/C29H19F4N3O5S2/c30-14-9-11-15(12-10-14)34-20(37)13-41-19-8-4-1-5-16(19)21-22-24(42-25-23(21)43-28(40)35-25)27(39)36(26(22)38)18-7-3-2-6-17(18)29(31,32)33/h1-12,21-22,24H,13H2,(H,34,37)(H,35,40)/t21-,22-,24+/m0/s1
InChIKeyLMQQXMSHFRISSD-WPFOTENUSA-N
XLogP5.41
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.61
LogP ≤ 55.41
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-fluorophenyl)-2-[2-[(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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-bromo-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-fluorophenyl)acetamide
CID 78579908
2-[4-bromo-2-[(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-phenylacetamide
CID 19255048
N-(2-methylphenyl)-2-[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]acetamide
CID 43852861
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-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
2-[2-[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-naphthalen-2-ylacetamide
CID 43852990
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
N-(3,4-dichlorophenyl)-2-[2-[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 43852991
8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43852856
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-bromo-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-naphthalen-1-ylacetamide
CID 78579623

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[2-[(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-fluorophenyl)-2-[2-[(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 19255015) is N-(4-fluorophenyl)-2-[2-[(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-fluorophenyl)-2-[2-[(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-fluorophenyl)-2-[2-[(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 O=C(COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]12)Nc1ccc(F)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[2-[(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 LMQQXMSHFRISSD-WPFOTENUSA-N. The full InChI is InChI=1S/C29H19F4N3O5S2/c30-14-9-11-15(12-10-14)34-20(37)13-41-19-8-4-1-5-16(19)21-22-24(42-25-23(21)43-28(40)35-25)27(39)36(26(22)38)18-7-3-2-6-17(18)29(31,32)33/h1-12,21-22,24H,13H2,(H,34,37)(H,35,40)/t21-,22-,24+/m0/s1.
What are the key properties of N-(4-fluorophenyl)-2-[2-[(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-fluorophenyl)-2-[2-[(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 629.61 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[2-[(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 19255015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).