(3R,6R)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide

C25H28F3N5O2S — CID 118223074

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

(3R,6R)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide (PubChem CID 118223074) has the molecular formula C25H28F3N5O2S and a molecular weight of 519.59 g/mol. Its IUPAC name is (3R,6R)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide.

Molecular Properties

• Compound Name: (3R,6R)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide
• PubChem CID: 118223074
• Molecular Formula: C25H28F3N5O2S
• Molecular Weight: 519.59 g/mol
• Exact Mass: 519.19
• IUPAC Name: (3R,6R)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide
• SMILES: O=S1(=O)[C@@H](c2ccccc2)CC[C@H](C(F)F)N1Cc1ccc(N2CCC(n3cnnc3)CC2)cc1F
• InChI: InChI=1S/C25H28F3N5O2S/c26-22-14-21(31-12-10-20(11-13-31)32-16-29-30-17-32)7-6-19(22)15-33-23(25(27)28)8-9-24(36(33,34)35)18-4-2-1-3-5-18/h1-7,14,16-17,20,23-25H,8-13,15H2/t23-,24-/m1/s1
• InChIKey: FATTZAJUJHTOCQ-DNQXCXABSA-N
• XLogP: 4.56
• TPSA: 71.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.59
LogP ≤ 5	4.56
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,6R)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide?

The IUPAC name of (3R,6R)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide (CID 118223074) is (3R,6R)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide.

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

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

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

The InChIKey is FATTZAJUJHTOCQ-DNQXCXABSA-N. The full InChI is InChI=1S/C25H28F3N5O2S/c26-22-14-21(31-12-10-20(11-13-31)32-16-29-30-17-32)7-6-19(22)15-33-23(25(27)28)8-9-24(36(33,34)35)18-4-2-1-3-5-18/h1-7,14,16-17,20,23-25H,8-13,15H2/t23-,24-/m1/s1.

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

(3R,6R)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide has a molecular weight of 519.59 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-3-(difluoromethyl)-2-[[2-fluoro-4-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]phenyl]methyl]-6-phenylthiazinane 1,1-dioxide is sourced from PubChem (CID 118223074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).