N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide

C25H18ClF3N2O3 — CID 124717645

About N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide (PubChem CID 124717645) has the molecular formula C25H18ClF3N2O3 and a molecular weight of 486.88 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
• PubChem CID: 124717645
• Molecular Formula: C25H18ClF3N2O3
• Molecular Weight: 486.88 g/mol
• Exact Mass: 486.10
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
• SMILES: O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C25H18ClF3N2O3/c26-18-8-3-12(25(27,28)29)9-19(18)30-22(32)11-1-4-13(5-2-11)31-23(33)20-14-6-7-15(17-10-16(14)17)21(20)24(31)34/h1-9,14-17,20-21H,10H2,(H,30,32)/t14-,15-,16-,17-,20-,21+/m0/s1
• InChIKey: YBQPGWOYHUSZTJ-NQDKFLQJSA-N
• XLogP: 5.17
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.88
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?

The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide (CID 124717645) is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide.

What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?

The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)cc1.

What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?

The InChIKey is YBQPGWOYHUSZTJ-NQDKFLQJSA-N. The full InChI is InChI=1S/C25H18ClF3N2O3/c26-18-8-3-12(25(27,28)29)9-19(18)30-22(32)11-1-4-13(5-2-11)31-23(33)20-14-6-7-15(17-10-16(14)17)21(20)24(31)34/h1-9,14-17,20-21H,10H2,(H,30,32)/t14-,15-,16-,17-,20-,21+/m0/s1.

What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide?

N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide has a molecular weight of 486.88 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide is sourced from PubChem (CID 124717645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).