7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C₂₅H₂₈F₃N₅O₄S — CID 155922820

About 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922820) has the molecular formula C₂₅H₂₈F₃N₅O₄S and a molecular weight of 551.59 g/mol. Its IUPAC name is 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 155922820
• Molecular Formula: C₂₅H₂₈F₃N₅O₄S
• Molecular Weight: 551.59 g/mol
• Exact Mass: 551.18
• IUPAC Name: 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: C=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(OC(F)(F)F)cc4C)C4CCNC(S2)C34)C1
• InChI: InChI=1S/C25H28F3N5O4S/c1-3-18(34)32-10-4-5-14(12-32)30-22(35)21-20-19-17(8-9-29-23(19)38-21)33(24(36)31-20)16-7-6-15(11-13(16)2)37-25(26,27)28/h3,6-7,11,14,17,19,23,29H,1,4-5,8-10,12H2,2H3,(H,30,35)(H,31,36)/t14-,17?,19?,23?/m1/s1
• InChIKey: DFDQUTGHGLZTFA-BHVRQQHWSA-N
• XLogP: 2.98
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922820) is 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

What is the SMILES notation for 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(OC(F)(F)F)cc4C)C4CCNC(S2)C34)C1.

What is the InChIKey of 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is DFDQUTGHGLZTFA-BHVRQQHWSA-N. The full InChI is InChI=1S/C25H28F3N5O4S/c1-3-18(34)32-10-4-5-14(12-32)30-22(35)21-20-19-17(8-9-29-23(19)38-21)33(24(36)31-20)16-7-6-15(11-13(16)2)37-25(26,27)28/h3,6-7,11,14,17,19,23,29H,1,4-5,8-10,12H2,2H3,(H,30,35)(H,31,36)/t14-,17?,19?,23?/m1/s1.

What are the key properties of 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 551.59 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155922820 — identifiers, structure, computed properties (public domain)

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