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

C21H24F3N5O3S — CID 155926757

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

6-oxo-N-[(3R)-piperidin-3-yl]-7-[4-(trifluoromethoxy)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155926757) has the molecular formula C21H24F3N5O3S and a molecular weight of 483.52 g/mol. Its IUPAC name is 6-oxo-N-[(3R)-piperidin-3-yl]-7-[4-(trifluoromethoxy)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: 6-oxo-N-[(3R)-piperidin-3-yl]-7-[4-(trifluoromethoxy)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 155926757
• Molecular Formula: C21H24F3N5O3S
• Molecular Weight: 483.52 g/mol
• Exact Mass: 483.16
• IUPAC Name: 6-oxo-N-[(3R)-piperidin-3-yl]-7-[4-(trifluoromethoxy)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: O=C(N[C@@H]1CCCNC1)C1=C2NC(=O)N(c3ccc(OC(F)(F)F)cc3)C3CCNC(S1)C23
• InChI: InChI=1S/C21H24F3N5O3S/c22-21(23,24)32-13-5-3-12(4-6-13)29-14-7-9-26-19-15(14)16(28-20(29)31)17(33-19)18(30)27-11-2-1-8-25-10-11/h3-6,11,14-15,19,25-26H,1-2,7-10H2,(H,27,30)(H,28,31)/t11-,14?,15?,19?/m1/s1
• InChIKey: GQBZYMIDZQGHBG-FSUBGKOTSA-N
• XLogP: 2.25
• TPSA: 94.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.52
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-oxo-N-[(3R)-piperidin-3-yl]-7-[4-(trifluoromethoxy)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155926757) is 6-oxo-N-[(3R)-piperidin-3-yl]-7-[4-(trifluoromethoxy)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

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

The canonical SMILES for 6-oxo-N-[(3R)-piperidin-3-yl]-7-[4-(trifluoromethoxy)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is O=C(N[C@@H]1CCCNC1)C1=C2NC(=O)N(c3ccc(OC(F)(F)F)cc3)C3CCNC(S1)C23.

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

The InChIKey is GQBZYMIDZQGHBG-FSUBGKOTSA-N. The full InChI is InChI=1S/C21H24F3N5O3S/c22-21(23,24)32-13-5-3-12(4-6-13)29-14-7-9-26-19-15(14)16(28-20(29)31)17(33-19)18(30)27-11-2-1-8-25-10-11/h3-6,11,14-15,19,25-26H,1-2,7-10H2,(H,27,30)(H,28,31)/t11-,14?,15?,19?/m1/s1.

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

6-oxo-N-[(3R)-piperidin-3-yl]-7-[4-(trifluoromethoxy)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 483.52 g/mol, XLogP of 2.25, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-N-[(3R)-piperidin-3-yl]-7-[4-(trifluoromethoxy)phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155926757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).