2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2,3,6-trifluorophenyl)-2-pyridinyl]ethanone

C₂₅H₂₃F₄N₃O — CID 153085054

About 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2,3,6-trifluorophenyl)-2-pyridinyl]ethanone

2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2,3,6-trifluorophenyl)-2-pyridinyl]ethanone (PubChem CID 153085054) has the molecular formula C₂₅H₂₃F₄N₃O and a molecular weight of 457.47 g/mol. Its IUPAC name is 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2,3,6-trifluorophenyl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2,3,6-trifluorophenyl)-2-pyridinyl]ethanone
• PubChem CID: 153085054
• Molecular Formula: C₂₅H₂₃F₄N₃O
• Molecular Weight: 457.47 g/mol
• Exact Mass: 457.18
• IUPAC Name: 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2,3,6-trifluorophenyl)-2-pyridinyl]ethanone
• SMILES: C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)ccc(F)c3F)n2)C1
• InChI: InChI=1S/C25H23F4N3O/c1-13-8-14(10-16(30)9-13)17-6-7-31-12-15(17)11-22(33)21-5-4-20(28)25(32-21)23-18(26)2-3-19(27)24(23)29/h2-7,12-14,16H,8-11,30H2,1H3/t13-,14+,16-/m0/s1
• InChIKey: VOAWQDFTSVYDAU-LZWOXQAQSA-N
• XLogP: 5.36
• TPSA: 68.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.47
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2,3,6-trifluorophenyl)-2-pyridinyl]ethanone?

The IUPAC name of 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2,3,6-trifluorophenyl)-2-pyridinyl]ethanone (CID 153085054) is 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2,3,6-trifluorophenyl)-2-pyridinyl]ethanone.

What is the SMILES notation for 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2,3,6-trifluorophenyl)-2-pyridinyl]ethanone?

The canonical SMILES for 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2,3,6-trifluorophenyl)-2-pyridinyl]ethanone is C[C@@H]1C[C@H](N)C[C@H](c2ccncc2CC(=O)c2ccc(F)c(-c3c(F)ccc(F)c3F)n2)C1.

What is the InChIKey of 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2,3,6-trifluorophenyl)-2-pyridinyl]ethanone?

The InChIKey is VOAWQDFTSVYDAU-LZWOXQAQSA-N. The full InChI is InChI=1S/C25H23F4N3O/c1-13-8-14(10-16(30)9-13)17-6-7-31-12-15(17)11-22(33)21-5-4-20(28)25(32-21)23-18(26)2-3-19(27)24(23)29/h2-7,12-14,16H,8-11,30H2,1H3/t13-,14+,16-/m0/s1.

What are the key properties of 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2,3,6-trifluorophenyl)-2-pyridinyl]ethanone?

2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2,3,6-trifluorophenyl)-2-pyridinyl]ethanone has a molecular weight of 457.47 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R,3S,5S)-3-amino-5-methylcyclohexyl]-3-pyridinyl]-1-[5-fluoro-6-(2,3,6-trifluorophenyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 153085054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153085054 — identifiers, structure, computed properties (public domain)

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