[6-[2-chloro-1-[(4-fluoro-4-propylpiperidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate

C18H33ClFN2O8PS — CID 69222250

About [6-[2-chloro-1-[(4-fluoro-4-propylpiperidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate

[6-[2-chloro-1-[(4-fluoro-4-propylpiperidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate (PubChem CID 69222250) has the molecular formula C18H33ClFN2O8PS and a molecular weight of 522.96 g/mol. Its IUPAC name is [6-[2-chloro-1-[(4-fluoro-4-propylpiperidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [6-[2-chloro-1-[(4-fluoro-4-propylpiperidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate
• PubChem CID: 69222250
• Molecular Formula: C18H33ClFN2O8PS
• Molecular Weight: 522.96 g/mol
• Exact Mass: 522.14
• IUPAC Name: [6-[2-chloro-1-[(4-fluoro-4-propylpiperidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate
• SMILES: CCCC1(F)CCNC(C(=O)NC(C(C)Cl)C2OC(SC)C(OP(=O)(O)O)C(O)C2O)C1
• InChI: InChI=1S/C18H33ClFN2O8PS/c1-4-5-18(20)6-7-21-10(8-18)16(25)22-11(9(2)19)14-12(23)13(24)15(17(29-14)32-3)30-31(26,27)28/h9-15,17,21,23-24H,4-8H2,1-3H3,(H,22,25)(H2,26,27,28)
• InChIKey: PJAIRCFEKPCWHY-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 157.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.96
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[2-chloro-1-[(4-fluoro-4-propylpiperidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate?

The IUPAC name of [6-[2-chloro-1-[(4-fluoro-4-propylpiperidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate (CID 69222250) is [6-[2-chloro-1-[(4-fluoro-4-propylpiperidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [6-[2-chloro-1-[(4-fluoro-4-propylpiperidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate?

The canonical SMILES for [6-[2-chloro-1-[(4-fluoro-4-propylpiperidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate is CCCC1(F)CCNC(C(=O)NC(C(C)Cl)C2OC(SC)C(OP(=O)(O)O)C(O)C2O)C1.

What is the InChIKey of [6-[2-chloro-1-[(4-fluoro-4-propylpiperidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate?

The InChIKey is PJAIRCFEKPCWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33ClFN2O8PS/c1-4-5-18(20)6-7-21-10(8-18)16(25)22-11(9(2)19)14-12(23)13(24)15(17(29-14)32-3)30-31(26,27)28/h9-15,17,21,23-24H,4-8H2,1-3H3,(H,22,25)(H2,26,27,28).

What are the key properties of [6-[2-chloro-1-[(4-fluoro-4-propylpiperidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate?

[6-[2-chloro-1-[(4-fluoro-4-propylpiperidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate has a molecular weight of 522.96 g/mol, XLogP of 0.65, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-chloro-1-[(4-fluoro-4-propylpiperidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 69222250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).