N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

C28H32FN5O3S — CID 155922603

About N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922603) has the molecular formula C28H32FN5O3S and a molecular weight of 537.66 g/mol. Its IUPAC name is N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• PubChem CID: 155922603
• Molecular Formula: C28H32FN5O3S
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.22
• IUPAC Name: N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
• SMILES: Cc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3C[C@@H](F)CN(C)C3)SC3NCCC1C23
• InChI: InChI=1S/C28H32FN5O3S/c1-16-12-20(37-19-6-4-3-5-7-19)8-9-21(16)34-22-10-11-30-27-23(22)24(32-28(34)36)25(38-27)26(35)31-18-13-17(29)14-33(2)15-18/h3-9,12,17-18,22-23,27,30H,10-11,13-15H2,1-2H3,(H,31,35)(H,32,36)/t17-,18-,22?,23?,27?/m1/s1
• InChIKey: JYGOKBNSZPQJRX-FTMHIPDTSA-N
• XLogP: 3.74
• TPSA: 85.94 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	537.66
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922603) is N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

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

The canonical SMILES for N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is Cc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3C[C@@H](F)CN(C)C3)SC3NCCC1C23.

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

The InChIKey is JYGOKBNSZPQJRX-FTMHIPDTSA-N. The full InChI is InChI=1S/C28H32FN5O3S/c1-16-12-20(37-19-6-4-3-5-7-19)8-9-21(16)34-22-10-11-30-27-23(22)24(32-28(34)36)25(38-27)26(35)31-18-13-17(29)14-33(2)15-18/h3-9,12,17-18,22-23,27,30H,10-11,13-15H2,1-2H3,(H,31,35)(H,32,36)/t17-,18-,22?,23?,27?/m1/s1.

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

N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 537.66 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).