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

C28H19F3N4O4S2 — CID 16635978

IUPACN-phenyl-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
SMILESO=C(Cn1c2c(sc1=O)[C@H](c1cccnc1)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C1S2)Nc1ccccc1
InChIInChI=1S/C28H19F3N4O4S2/c29-28(30,31)17-10-4-5-11-18(17)35-24(37)21-20(15-7-6-12-32-13-15)23-26(40-22(21)25(35)38)34(27(39)41-23)14-19(36)33-16-8-2-1-3-9-16/h1-13,20-22H,14H2,(H,33,36)/t20-,21?,22?/m1/s1
InChIKeySVZJIMNMYPJRPP-ITAUSPCMSA-N
MW596.61 g/mol
LogP4.76
Rot. Bonds5

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

N-phenyl-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 16635978) has the molecular formula C28H19F3N4O4S2 and a molecular weight of 596.61 g/mol. Its IUPAC name is N-phenyl-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

Compound NameN-phenyl-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
PubChem CID16635978
Molecular FormulaC28H19F3N4O4S2
Molecular Weight596.61 g/mol
Exact Mass596.08
IUPAC NameN-phenyl-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
SMILESO=C(Cn1c2c(sc1=O)[C@H](c1cccnc1)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C1S2)Nc1ccccc1
InChIInChI=1S/C28H19F3N4O4S2/c29-28(30,31)17-10-4-5-11-18(17)35-24(37)21-20(15-7-6-12-32-13-15)23-26(40-22(21)25(35)38)34(27(39)41-23)14-19(36)33-16-8-2-1-3-9-16/h1-13,20-22H,14H2,(H,33,36)/t20-,21?,22?/m1/s1
InChIKeySVZJIMNMYPJRPP-ITAUSPCMSA-N
XLogP4.76
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.61
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The IUPAC name of N-phenyl-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 16635978) is N-phenyl-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.
What is the SMILES notation for N-phenyl-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The canonical SMILES for N-phenyl-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is O=C(Cn1c2c(sc1=O)[C@H](c1cccnc1)C1C(=O)N(c3ccccc3C(F)(F)F)C(=O)C1S2)Nc1ccccc1.
What is the InChIKey of N-phenyl-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The InChIKey is SVZJIMNMYPJRPP-ITAUSPCMSA-N. The full InChI is InChI=1S/C28H19F3N4O4S2/c29-28(30,31)17-10-4-5-11-18(17)35-24(37)21-20(15-7-6-12-32-13-15)23-26(40-22(21)25(35)38)34(27(39)41-23)14-19(36)33-16-8-2-1-3-9-16/h1-13,20-22H,14H2,(H,33,36)/t20-,21?,22?/m1/s1.
What are the key properties of N-phenyl-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
N-phenyl-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 596.61 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[(8S)-5,10,12-trioxo-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 16635978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).