(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one

C27H18F5N3O5 — CID 147151078

About (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one

(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one (PubChem CID 147151078) has the molecular formula C27H18F5N3O5 and a molecular weight of 559.45 g/mol. Its IUPAC name is (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one.

Molecular Properties

• Compound Name: (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one
• PubChem CID: 147151078
• Molecular Formula: C27H18F5N3O5
• Molecular Weight: 559.45 g/mol
• Exact Mass: 559.12
• IUPAC Name: (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one
• SMILES: O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc([N+](=O)[O-])c(OCc2ccccc2)n1
• InChI: InChI=1S/C27H18F5N3O5/c28-19-7-4-12-33-25(19)18(17-8-11-24(20(29)13-17)40-27(30,31)32)14-23(36)21-9-10-22(35(37)38)26(34-21)39-15-16-5-2-1-3-6-16/h1-13,18H,14-15H2/t18-/m0/s1
• InChIKey: BTZRDMKJDDBONI-SFHVURJKSA-N
• XLogP: 6.55
• TPSA: 104.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.45
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one?

The IUPAC name of (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one (CID 147151078) is (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one.

What is the SMILES notation for (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one?

The canonical SMILES for (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one is O=C(C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)c1ncccc1F)c1ccc([N+](=O)[O-])c(OCc2ccccc2)n1.

What is the InChIKey of (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one?

The InChIKey is BTZRDMKJDDBONI-SFHVURJKSA-N. The full InChI is InChI=1S/C27H18F5N3O5/c28-19-7-4-12-33-25(19)18(17-8-11-24(20(29)13-17)40-27(30,31)32)14-23(36)21-9-10-22(35(37)38)26(34-21)39-15-16-5-2-1-3-6-16/h1-13,18H,14-15H2/t18-/m0/s1.

What are the key properties of (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one?

(3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one has a molecular weight of 559.45 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-fluoro-2-pyridinyl)-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-1-(5-nitro-6-phenylmethoxy-2-pyridinyl)propan-1-one is sourced from PubChem (CID 147151078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).