N-[2-(trifluoromethyl)phenyl]-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

C27H18F3N3O4S3 — CID 19249255

IUPACN-[2-(trifluoromethyl)phenyl]-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-8-thiophen-2-yl-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](c1cccs1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1S2)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C27H18F3N3O4S3/c28-27(29,30)15-9-4-5-10-16(15)31-18(34)13-32-25-22(40-26(32)37)19(17-11-6-12-38-17)20-21(39-25)24(36)33(23(20)35)14-7-2-1-3-8-14/h1-12,19-21H,13H2,(H,31,34)/t19-,20-,21+/m0/s1
InChIKeyIASHEIMJMULXNC-PCCBWWKXSA-N
MW601.65 g/mol
LogP5.42
Rot. Bonds5

About N-[2-(trifluoromethyl)phenyl]-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

N-[2-(trifluoromethyl)phenyl]-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 19249255) has the molecular formula C27H18F3N3O4S3 and a molecular weight of 601.65 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)phenyl]-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-8-thiophen-2-yl-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-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
PubChem CID19249255
Molecular FormulaC27H18F3N3O4S3
Molecular Weight601.65 g/mol
Exact Mass601.04
IUPAC NameN-[2-(trifluoromethyl)phenyl]-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-8-thiophen-2-yl-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](c1cccs1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1S2)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C27H18F3N3O4S3/c28-27(29,30)15-9-4-5-10-16(15)31-18(34)13-32-25-22(40-26(32)37)19(17-11-6-12-38-17)20-21(39-25)24(36)33(23(20)35)14-7-2-1-3-8-14/h1-12,19-21H,13H2,(H,31,34)/t19-,20-,21+/m0/s1
InChIKeyIASHEIMJMULXNC-PCCBWWKXSA-N
XLogP5.42
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 55.42
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'}

Analyze N-[2-(trifluoromethyl)phenyl]-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide with MolForge

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Related Compounds

N-[2-(trifluoromethyl)phenyl]-2-[(8S)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16636131
N-naphthalen-1-yl-2-[(1R,8R,9R)-5,10,12-trioxo-8-thiophen-2-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 19249600
2-[11-(4-fluorophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 43848689
N-phenyl-2-[(8R)-5,10,12-trioxo-8-thiophen-2-yl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43846360
2-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(2-methylphenyl)acetamide
CID 19249840
2-[(1R,8R,9R)-11-(4-fluorophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-1-ylacetamide
CID 19249870
2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43847182
2-[(1S,8R,9S)-11-(4-methylphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
CID 18862038
N-(4-fluorophenyl)-2-[(8S)-11-(4-fluorophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16636296
2-[8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43848294
N-(4-chlorophenyl)-2-[11-(4-chlorophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 16558261
N-[2-(trifluoromethyl)phenyl]-2-[5,10,12-trioxo-8-phenyl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
CID 43848562

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethyl)phenyl]-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-8-thiophen-2-yl-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-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 19249255) is N-[2-(trifluoromethyl)phenyl]-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-8-thiophen-2-yl-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-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-8-thiophen-2-yl-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-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-8-thiophen-2-yl-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](c1cccs1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1S2)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-(trifluoromethyl)phenyl]-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
The InChIKey is IASHEIMJMULXNC-PCCBWWKXSA-N. The full InChI is InChI=1S/C27H18F3N3O4S3/c28-27(29,30)15-9-4-5-10-16(15)31-18(34)13-32-25-22(40-26(32)37)19(17-11-6-12-38-17)20-21(39-25)24(36)33(23(20)35)14-7-2-1-3-8-14/h1-12,19-21H,13H2,(H,31,34)/t19-,20-,21+/m0/s1.
What are the key properties of N-[2-(trifluoromethyl)phenyl]-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?
N-[2-(trifluoromethyl)phenyl]-2-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 601.65 g/mol, XLogP of 5.42, 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-[(1R,8R,9R)-5,10,12-trioxo-11-phenyl-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 19249255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).