4-[4-[(2S)-1-[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile

C28H35F3N6O — CID 161000589

About 4-[4-[(2S)-1-[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile

4-[4-[(2S)-1-[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile (PubChem CID 161000589) has the molecular formula C28H35F3N6O and a molecular weight of 528.62 g/mol. Its IUPAC name is 4-[4-[(2S)-1-[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[(2S)-1-[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile
• PubChem CID: 161000589
• Molecular Formula: C28H35F3N6O
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.28
• IUPAC Name: 4-[4-[(2S)-1-[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile
• SMILES: CN(C)CC1CCN(c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C28H35F3N6O/c1-35(2)19-22-12-15-36(16-13-22)25-17-26(34-27(33-25)28(29,30)31)37-14-4-6-23(37)24(38)7-3-5-20-8-10-21(18-32)11-9-20/h8-11,17,22-23H,3-7,12-16,19H2,1-2H3/t23-/m0/s1
• InChIKey: TVUYNYDVXPLWFJ-QHCPKHFHSA-N
• XLogP: 4.71
• TPSA: 76.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-[(2S)-1-[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile (CID 161000589) is 4-[4-[(2S)-1-[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile.

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

The canonical SMILES for 4-[4-[(2S)-1-[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile is CN(C)CC1CCN(c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1.

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

The InChIKey is TVUYNYDVXPLWFJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H35F3N6O/c1-35(2)19-22-12-15-36(16-13-22)25-17-26(34-27(33-25)28(29,30)31)37-14-4-6-23(37)24(38)7-3-5-20-8-10-21(18-32)11-9-20/h8-11,17,22-23H,3-7,12-16,19H2,1-2H3/t23-/m0/s1.

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

4-[4-[(2S)-1-[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile has a molecular weight of 528.62 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-1-[6-[4-[(dimethylamino)methyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile is sourced from PubChem (CID 161000589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).