(3R,6S)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide

C25H27F4N5O2S — CID 118222956

About (3R,6S)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide

(3R,6S)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide (PubChem CID 118222956) has the molecular formula C25H27F4N5O2S and a molecular weight of 537.58 g/mol. Its IUPAC name is (3R,6S)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide.

Molecular Properties

• Compound Name: (3R,6S)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide
• PubChem CID: 118222956
• Molecular Formula: C25H27F4N5O2S
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.18
• IUPAC Name: (3R,6S)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide
• SMILES: O=S1(=O)[C@H](c2ccccc2)CC[C@H](C(F)(F)F)N1Cc1ccc(N2CCC(n3cnnc3)CC2)cc1F
• InChI: InChI=1S/C25H27F4N5O2S/c26-22-14-21(32-12-10-20(11-13-32)33-16-30-31-17-33)7-6-19(22)15-34-24(25(27,28)29)9-8-23(37(34,35)36)18-4-2-1-3-5-18/h1-7,14,16-17,20,23-24H,8-13,15H2/t23-,24+/m0/s1
• InChIKey: WTTOOBZOVOSHDJ-BJKOFHAPSA-N
• XLogP: 4.86
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
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,6S)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide?

The IUPAC name of (3R,6S)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide (CID 118222956) is (3R,6S)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide.

What is the SMILES notation for (3R,6S)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide?

The canonical SMILES for (3R,6S)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide is O=S1(=O)[C@H](c2ccccc2)CC[C@H](C(F)(F)F)N1Cc1ccc(N2CCC(n3cnnc3)CC2)cc1F.

What is the InChIKey of (3R,6S)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide?

The InChIKey is WTTOOBZOVOSHDJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H27F4N5O2S/c26-22-14-21(32-12-10-20(11-13-32)33-16-30-31-17-33)7-6-19(22)15-34-24(25(27,28)29)9-8-23(37(34,35)36)18-4-2-1-3-5-18/h1-7,14,16-17,20,23-24H,8-13,15H2/t23-,24+/m0/s1.

What are the key properties of (3R,6S)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide?

(3R,6S)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide has a molecular weight of 537.58 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenyl-3-(trifluoromethyl)thiazinane 1,1-dioxide is sourced from PubChem (CID 118222956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).