[(3R,4S)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(4H-pyrazol-4-yl)piperidin-3-yl]methanol

C27H33FN4O3S — CID 118230683

About [(3R,4S)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(4H-pyrazol-4-yl)piperidin-3-yl]methanol

[(3R,4S)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(4H-pyrazol-4-yl)piperidin-3-yl]methanol (PubChem CID 118230683) has the molecular formula C27H33FN4O3S and a molecular weight of 512.65 g/mol. Its IUPAC name is [(3R,4S)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(4H-pyrazol-4-yl)piperidin-3-yl]methanol.

Molecular Properties

• Compound Name: [(3R,4S)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(4H-pyrazol-4-yl)piperidin-3-yl]methanol
• PubChem CID: 118230683
• Molecular Formula: C27H33FN4O3S
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.23
• IUPAC Name: [(3R,4S)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(4H-pyrazol-4-yl)piperidin-3-yl]methanol
• SMILES: C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CC[C@@H](C3C=NN=C3)[C@@H](CO)C2)cc1F
• InChI: InChI=1S/C27H33FN4O3S/c1-19-7-10-27(20-5-3-2-4-6-20)36(34,35)32(19)17-21-8-9-24(13-26(21)28)31-12-11-25(23(16-31)18-33)22-14-29-30-15-22/h2-6,8-9,13-15,19,22-23,25,27,33H,7,10-12,16-18H2,1H3/t19-,23+,25-,27+/m0/s1
• InChIKey: WQRPIXCEOJGQQM-RDSMWHQTSA-N
• XLogP: 4.00
• TPSA: 85.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(4H-pyrazol-4-yl)piperidin-3-yl]methanol?

The IUPAC name of [(3R,4S)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(4H-pyrazol-4-yl)piperidin-3-yl]methanol (CID 118230683) is [(3R,4S)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(4H-pyrazol-4-yl)piperidin-3-yl]methanol.

What is the SMILES notation for [(3R,4S)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(4H-pyrazol-4-yl)piperidin-3-yl]methanol?

The canonical SMILES for [(3R,4S)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(4H-pyrazol-4-yl)piperidin-3-yl]methanol is C[C@H]1CC[C@H](c2ccccc2)S(=O)(=O)N1Cc1ccc(N2CC[C@@H](C3C=NN=C3)[C@@H](CO)C2)cc1F.

What is the InChIKey of [(3R,4S)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(4H-pyrazol-4-yl)piperidin-3-yl]methanol?

The InChIKey is WQRPIXCEOJGQQM-RDSMWHQTSA-N. The full InChI is InChI=1S/C27H33FN4O3S/c1-19-7-10-27(20-5-3-2-4-6-20)36(34,35)32(19)17-21-8-9-24(13-26(21)28)31-12-11-25(23(16-31)18-33)22-14-29-30-15-22/h2-6,8-9,13-15,19,22-23,25,27,33H,7,10-12,16-18H2,1H3/t19-,23+,25-,27+/m0/s1.

What are the key properties of [(3R,4S)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(4H-pyrazol-4-yl)piperidin-3-yl]methanol?

[(3R,4S)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(4H-pyrazol-4-yl)piperidin-3-yl]methanol has a molecular weight of 512.65 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-1-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenylthiazinan-2-yl]methyl]phenyl]-4-(4H-pyrazol-4-yl)piperidin-3-yl]methanol is sourced from PubChem (CID 118230683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).