(3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one

C₂₁H₁₄F₆N₂O₂ — CID 159633218

About (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one

(3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one (PubChem CID 159633218) has the molecular formula C₂₁H₁₄F₆N₂O₂ and a molecular weight of 440.34 g/mol. Its IUPAC name is (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
• PubChem CID: 159633218
• Molecular Formula: C₂₁H₁₄F₆N₂O₂
• Molecular Weight: 440.34 g/mol
• Exact Mass: 440.10
• IUPAC Name: (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one
• SMILES: O=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1cncc(O)c1
• InChI: InChI=1S/C21H14F6N2O2/c22-20(23,24)14-5-3-12(4-6-14)16(9-18(31)13-8-15(30)11-28-10-13)19-17(21(25,26)27)2-1-7-29-19/h1-8,10-11,16,30H,9H2/t16-/m0/s1
• InChIKey: MPKBSMMNSBYEGD-INIZCTEOSA-N
• XLogP: 5.62
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.34
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?

The IUPAC name of (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one (CID 159633218) is (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one.

What is the SMILES notation for (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?

The canonical SMILES for (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one is O=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F)c1cncc(O)c1.

What is the InChIKey of (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?

The InChIKey is MPKBSMMNSBYEGD-INIZCTEOSA-N. The full InChI is InChI=1S/C21H14F6N2O2/c22-20(23,24)14-5-3-12(4-6-14)16(9-18(31)13-8-15(30)11-28-10-13)19-17(21(25,26)27)2-1-7-29-19/h1-8,10-11,16,30H,9H2/t16-/m0/s1.

What are the key properties of (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one?

(3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one has a molecular weight of 440.34 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(5-hydroxy-3-pyridinyl)-3-[4-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 159633218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159633218 — identifiers, structure, computed properties (public domain)

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