N-[2-(trifluoromethyl)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

C29H18F6N4O4S2 — CID 16636128

IUPACN-[2-(trifluoromethyl)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)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C29H18F6N4O4S2/c30-28(31,32)15-7-1-3-9-17(15)37-19(40)13-38-26-23(45-27(38)43)20(14-6-5-11-36-12-14)21-22(44-26)25(42)39(24(21)41)18-10-4-2-8-16(18)29(33,34)35/h1-12,20-22H,13H2,(H,37,40)/t20-,21?,22?/m1/s1
InChIKeyDLRFKNIXTKHKKB-ITAUSPCMSA-N
MW664.61 g/mol
LogP5.78
Rot. Bonds5

About N-[2-(trifluoromethyl)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-[2-(trifluoromethyl)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 16636128) has the molecular formula C29H18F6N4O4S2 and a molecular weight of 664.61 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)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-[2-(trifluoromethyl)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 CID16636128
Molecular FormulaC29H18F6N4O4S2
Molecular Weight664.61 g/mol
Exact Mass664.07
IUPAC NameN-[2-(trifluoromethyl)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)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C29H18F6N4O4S2/c30-28(31,32)15-7-1-3-9-17(15)37-19(40)13-38-26-23(45-27(38)43)20(14-6-5-11-36-12-14)21-22(44-26)25(42)39(24(21)41)18-10-4-2-8-16(18)29(33,34)35/h1-12,20-22H,13H2,(H,37,40)/t20-,21?,22?/m1/s1
InChIKeyDLRFKNIXTKHKKB-ITAUSPCMSA-N
XLogP5.78
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.61
LogP ≤ 55.78
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-[2-(trifluoromethyl)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-[2-(trifluoromethyl)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 16636128) is N-[2-(trifluoromethyl)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-[2-(trifluoromethyl)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-[2-(trifluoromethyl)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)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-(trifluoromethyl)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 DLRFKNIXTKHKKB-ITAUSPCMSA-N. The full InChI is InChI=1S/C29H18F6N4O4S2/c30-28(31,32)15-7-1-3-9-17(15)37-19(40)13-38-26-23(45-27(38)43)20(14-6-5-11-36-12-14)21-22(44-26)25(42)39(24(21)41)18-10-4-2-8-16(18)29(33,34)35/h1-12,20-22H,13H2,(H,37,40)/t20-,21?,22?/m1/s1.
What are the key properties of N-[2-(trifluoromethyl)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-[2-(trifluoromethyl)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 664.61 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethyl)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 16636128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).