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

C28H36F3N7O — CID 157352170

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

4-[4-[(2S)-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile (PubChem CID 157352170) has the molecular formula C28H36F3N7O and a molecular weight of 543.64 g/mol. Its IUPAC name is 4-[4-[(2S)-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[(2S)-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile
• PubChem CID: 157352170
• Molecular Formula: C28H36F3N7O
• Molecular Weight: 543.64 g/mol
• Exact Mass: 543.29
• IUPAC Name: 4-[4-[(2S)-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile
• SMILES: CN(C)CCN1CCN(c2cc(N3CCC[C@H]3C(=O)CCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C28H36F3N7O/c1-35(2)13-14-36-15-17-37(18-16-36)25-19-26(34-27(33-25)28(29,30)31)38-12-4-6-23(38)24(39)7-3-5-21-8-10-22(20-32)11-9-21/h8-11,19,23H,3-7,12-18H2,1-2H3/t23-/m0/s1
• InChIKey: BHQXBSDMVYCOGY-QHCPKHFHSA-N
• XLogP: 3.61
• TPSA: 79.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.64
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[4-[(2S)-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile (CID 157352170) is 4-[4-[(2S)-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-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-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile?

The canonical SMILES for 4-[4-[(2S)-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile is CN(C)CCN1CCN(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-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile?

The InChIKey is BHQXBSDMVYCOGY-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H36F3N7O/c1-35(2)13-14-36-15-17-37(18-16-36)25-19-26(34-27(33-25)28(29,30)31)38-12-4-6-23(38)24(39)7-3-5-21-8-10-22(20-32)11-9-21/h8-11,19,23H,3-7,12-18H2,1-2H3/t23-/m0/s1.

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

4-[4-[(2S)-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile has a molecular weight of 543.64 g/mol, XLogP of 3.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2S)-1-[6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-2-yl]-4-oxobutyl]benzonitrile is sourced from PubChem (CID 157352170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).