methyl (4R)-1-[4-[(1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate

C27H33F2N5O4S — CID 118223039

About methyl (4R)-1-[4-[(1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate

methyl (4R)-1-[4-[(1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate (PubChem CID 118223039) has the molecular formula C27H33F2N5O4S and a molecular weight of 561.66 g/mol. Its IUPAC name is methyl (4R)-1-[4-[(1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4R)-1-[4-[(1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate
• PubChem CID: 118223039
• Molecular Formula: C27H33F2N5O4S
• Molecular Weight: 561.66 g/mol
• Exact Mass: 561.22
• IUPAC Name: methyl (4R)-1-[4-[(1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate
• SMILES: COC(=O)C1CN(c2cc(F)c(CN3C(C)CCC(c4ccccc4)S3(O)O)cc2F)CC[C@H]1n1cnnc1
• InChI: InChI=1S/C27H33F2N5O4S/c1-18-8-9-26(19-6-4-3-5-7-19)39(36,37)34(18)14-20-12-23(29)25(13-22(20)28)32-11-10-24(33-16-30-31-17-33)21(15-32)27(35)38-2/h3-7,12-13,16-18,21,24,26,36-37H,8-11,14-15H2,1-2H3/t18?,21?,24-,26?/m1/s1
• InChIKey: JWBRDQSAGBLLNU-VBBFHTSVSA-N
• XLogP: 5.19
• TPSA: 103.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.66
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-1-[4-[(1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate?

The IUPAC name of methyl (4R)-1-[4-[(1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate (CID 118223039) is methyl (4R)-1-[4-[(1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate.

What is the SMILES notation for methyl (4R)-1-[4-[(1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate?

The canonical SMILES for methyl (4R)-1-[4-[(1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate is COC(=O)C1CN(c2cc(F)c(CN3C(C)CCC(c4ccccc4)S3(O)O)cc2F)CC[C@H]1n1cnnc1.

What is the InChIKey of methyl (4R)-1-[4-[(1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate?

The InChIKey is JWBRDQSAGBLLNU-VBBFHTSVSA-N. The full InChI is InChI=1S/C27H33F2N5O4S/c1-18-8-9-26(19-6-4-3-5-7-19)39(36,37)34(18)14-20-12-23(29)25(13-22(20)28)32-11-10-24(33-16-30-31-17-33)21(15-32)27(35)38-2/h3-7,12-13,16-18,21,24,26,36-37H,8-11,14-15H2,1-2H3/t18?,21?,24-,26?/m1/s1.

What are the key properties of methyl (4R)-1-[4-[(1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate?

methyl (4R)-1-[4-[(1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate has a molecular weight of 561.66 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4R)-1-[4-[(1,1-dihydroxy-3-methyl-6-phenylthiazinan-2-yl)methyl]-2,5-difluorophenyl]-4-(1,2,4-triazol-4-yl)piperidine-3-carboxylate is sourced from PubChem (CID 118223039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).