4-[4-[(2S)-1-[6-(5-hexylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile

C30H33F3N4OS — CID 159952683

About 4-[4-[(2S)-1-[6-(5-hexylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile

4-[4-[(2S)-1-[6-(5-hexylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile (PubChem CID 159952683) has the molecular formula C30H33F3N4OS and a molecular weight of 554.68 g/mol. Its IUPAC name is 4-[4-[(2S)-1-[6-(5-hexylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[(2S)-1-[6-(5-hexylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile
• PubChem CID: 159952683
• Molecular Formula: C30H33F3N4OS
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.23
• IUPAC Name: 4-[4-[(2S)-1-[6-(5-hexylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile
• SMILES: CCCCCCc1ccc(-c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)s1
• InChI: InChI=1S/C30H33F3N4OS/c1-2-3-4-5-9-23-16-17-27(39-23)24-19-28(36-29(35-24)30(31,32)33)37-18-7-10-25(37)26(38)11-6-8-21-12-14-22(20-34)15-13-21/h12-17,19,25H,2-11,18H2,1H3/t25-/m0/s1
• InChIKey: ALFQKJWRNLZHAF-VWLOTQADSA-N
• XLogP: 7.78
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-1-[6-(5-hexylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile?

The IUPAC name of 4-[4-[(2S)-1-[6-(5-hexylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile (CID 159952683) is 4-[4-[(2S)-1-[6-(5-hexylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile.

What is the SMILES notation for 4-[4-[(2S)-1-[6-(5-hexylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile?

The canonical SMILES for 4-[4-[(2S)-1-[6-(5-hexylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile is CCCCCCc1ccc(-c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)s1.

What is the InChIKey of 4-[4-[(2S)-1-[6-(5-hexylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile?

The InChIKey is ALFQKJWRNLZHAF-VWLOTQADSA-N. The full InChI is InChI=1S/C30H33F3N4OS/c1-2-3-4-5-9-23-16-17-27(39-23)24-19-28(36-29(35-24)30(31,32)33)37-18-7-10-25(37)26(38)11-6-8-21-12-14-22(20-34)15-13-21/h12-17,19,25H,2-11,18H2,1H3/t25-/m0/s1.

What are the key properties of 4-[4-[(2S)-1-[6-(5-hexylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile?

4-[4-[(2S)-1-[6-(5-hexylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile has a molecular weight of 554.68 g/mol, XLogP of 7.78, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-1-[6-(5-hexylthiophen-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile is sourced from PubChem (CID 159952683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).