5-[(4S)-2-oxo-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carbonitrile

C₂₂H₂₁F₃N₄O₂ — CID 157083720

About 5-[(4S)-2-oxo-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carbonitrile

5-[(4S)-2-oxo-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carbonitrile (PubChem CID 157083720) has the molecular formula C₂₂H₂₁F₃N₄O₂ and a molecular weight of 430.43 g/mol. Its IUPAC name is 5-[(4S)-2-oxo-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[(4S)-2-oxo-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carbonitrile
• PubChem CID: 157083720
• Molecular Formula: C₂₂H₂₁F₃N₄O₂
• Molecular Weight: 430.43 g/mol
• Exact Mass: 430.16
• IUPAC Name: 5-[(4S)-2-oxo-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carbonitrile
• SMILES: CC(C)[C@H]1CN(c2ccc(C#N)nc2)C(=O)N1CC(=O)Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C22H21F3N4O2/c1-14(2)20-13-28(18-7-6-17(10-26)27-11-18)21(31)29(20)12-19(30)9-15-4-3-5-16(8-15)22(23,24)25/h3-8,11,14,20H,9,12-13H2,1-2H3/t20-/m1/s1
• InChIKey: ADVQRZQRJWATTD-HXUWFJFHSA-N
• XLogP: 4.05
• TPSA: 77.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.43
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-2-oxo-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carbonitrile?

The IUPAC name of 5-[(4S)-2-oxo-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carbonitrile (CID 157083720) is 5-[(4S)-2-oxo-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carbonitrile.

What is the SMILES notation for 5-[(4S)-2-oxo-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carbonitrile?

The canonical SMILES for 5-[(4S)-2-oxo-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carbonitrile is CC(C)[C@H]1CN(c2ccc(C#N)nc2)C(=O)N1CC(=O)Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of 5-[(4S)-2-oxo-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carbonitrile?

The InChIKey is ADVQRZQRJWATTD-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c1-14(2)20-13-28(18-7-6-17(10-26)27-11-18)21(31)29(20)12-19(30)9-15-4-3-5-16(8-15)22(23,24)25/h3-8,11,14,20H,9,12-13H2,1-2H3/t20-/m1/s1.

What are the key properties of 5-[(4S)-2-oxo-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carbonitrile?

5-[(4S)-2-oxo-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 430.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4S)-2-oxo-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]-4-propan-2-ylimidazolidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 157083720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157083720 — identifiers, structure, computed properties (public domain)

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