(2S)-2-amino-N-(4-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)

C24H19F7N4O8 — CID 25143393

About (2S)-2-amino-N-(4-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)

(2S)-2-amino-N-(4-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 25143393) has the molecular formula C24H19F7N4O8 and a molecular weight of 624.42 g/mol. Its IUPAC name is (2S)-2-amino-N-(4-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2S)-2-amino-N-(4-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 25143393
• Molecular Formula: C24H19F7N4O8
• Molecular Weight: 624.42 g/mol
• Exact Mass: 624.11
• IUPAC Name: (2S)-2-amino-N-(4-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: N[C@@H](Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)C(=O)Nc1ccc(F)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H17FN4O4.2C2HF3O2/c21-14-3-5-15(6-4-14)24-20(26)18(22)11-13-1-8-17(9-2-13)29-19-10-7-16(12-23-19)25(27)28;2*3-2(4,5)1(6)7/h1-10,12,18H,11,22H2,(H,24,26);2*(H,6,7)/t18-;;/m0../s1
• InChIKey: BSAHZPNWJFBNQI-NTEVMMBTSA-N
• XLogP: 4.70
• TPSA: 194.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.42
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(4-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2S)-2-amino-N-(4-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 25143393) is (2S)-2-amino-N-(4-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2S)-2-amino-N-(4-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2S)-2-amino-N-(4-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanamide;bis(2,2,2-trifluoroacetic acid) is N[C@@H](Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)C(=O)Nc1ccc(F)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-N-(4-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BSAHZPNWJFBNQI-NTEVMMBTSA-N. The full InChI is InChI=1S/C20H17FN4O4.2C2HF3O2/c21-14-3-5-15(6-4-14)24-20(26)18(22)11-13-1-8-17(9-2-13)29-19-10-7-16(12-23-19)25(27)28;2*3-2(4,5)1(6)7/h1-10,12,18H,11,22H2,(H,24,26);2*(H,6,7)/t18-;;/m0../s1.

What are the key properties of (2S)-2-amino-N-(4-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)?

(2S)-2-amino-N-(4-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 624.42 g/mol, XLogP of 4.70, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-(4-fluorophenyl)-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 25143393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).