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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(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
SMILESCc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3C[C@@H](F)CN(C)C3)SC3NCCC1C23
InChIInChI=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
InChIKeyJYGOKBNSZPQJRX-FTMHIPDTSA-N
MW537.66 g/mol
LogP3.74
Rot. Bonds5

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 NameN-[(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 CID155922603
Molecular FormulaC28H32FN5O3S
Molecular Weight537.66 g/mol
Exact Mass537.22
IUPAC NameN-[(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
SMILESCc1cc(Oc2ccccc2)ccc1N1C(=O)NC2=C(C(=O)N[C@@H]3C[C@@H](F)CN(C)C3)SC3NCCC1C23
InChIInChI=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
InChIKeyJYGOKBNSZPQJRX-FTMHIPDTSA-N
XLogP3.74
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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).

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