Fosaprepitant

C₂₃H₂₂F₇N₄O₆P — CID 135413538

About Fosaprepitant

Fosaprepitant (PubChem CID 135413538) has the molecular formula C₂₃H₂₂F₇N₄O₆P and a molecular weight of 614.41 g/mol. Its IUPAC name is [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid.

Molecular Properties

• Compound Name: Fosaprepitant
• PubChem CID: 135413538
• Molecular Formula: C₂₃H₂₂F₇N₄O₆P
• Molecular Weight: 614.41 g/mol
• Exact Mass: 614.12
• IUPAC Name: [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
• SMILES: C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1
• InChIKey: BARDROPHSZEBKC-OITMNORJSA-N
• XLogP: 4.37
• TPSA: 129.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.41
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Fosaprepitant?

The IUPAC name of Fosaprepitant (CID 135413538) is [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid.

What is the SMILES notation for Fosaprepitant?

The canonical SMILES for Fosaprepitant is C[C@@H](O[C@H]1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of Fosaprepitant?

The InChIKey is BARDROPHSZEBKC-OITMNORJSA-N. The full InChI is InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1.

What are the key properties of Fosaprepitant?

Fosaprepitant has a molecular weight of 614.41 g/mol, XLogP of 4.37, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Fosaprepitant is sourced from PubChem (CID 135413538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135413538 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4470 — approved-drug record (CC BY-SA 4.0)

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