Fosnetupitant

C₃₁H₃₆F₆N₄O₅P+ — CID 71544787

About Fosnetupitant

Fosnetupitant (PubChem CID 71544787) has the molecular formula C₃₁H₃₆F₆N₄O₅P+ and a molecular weight of 689.61 g/mol. Its IUPAC name is [4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-1-methylpiperazin-1-ium-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: Fosnetupitant
• PubChem CID: 71544787
• Molecular Formula: C₃₁H₃₆F₆N₄O₅P+
• Molecular Weight: 689.61 g/mol
• Exact Mass: 689.23
• IUPAC Name: [4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-1-methylpiperazin-1-ium-1-yl]methyl dihydrogen phosphate
• SMILES: Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)(O)O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H35F6N4O5P/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45)/p+1
• InChIKey: HZIYEEMJNBKMJH-UHFFFAOYSA-O
• XLogP: 6.37
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.61
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Fosnetupitant?

The IUPAC name of Fosnetupitant (CID 71544787) is [4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)-2-pyridinyl]-1-methylpiperazin-1-ium-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for Fosnetupitant?

The canonical SMILES for Fosnetupitant is Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)(O)O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of Fosnetupitant?

The InChIKey is HZIYEEMJNBKMJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H35F6N4O5P/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45)/p+1.

What are the key properties of Fosnetupitant?

Fosnetupitant has a molecular weight of 689.61 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Fosnetupitant is sourced from PubChem (CID 71544787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71544787 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5283 — approved-drug record (CC BY-SA 4.0)

How this page is built: methodology · editorial policy & corrections.