4-[3-[5-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

About 4-[3-[5-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[5-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 20761891) has the molecular formula C26H34F3N5O2S and a molecular weight of 537.65 g/mol. Its IUPAC name is 4-[3-[5-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name	4-[3-[5-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID	20761891
Molecular Formula	C26H34F3N5O2S
Molecular Weight	537.65 g/mol
Exact Mass	537.24
IUPAC Name	4-[3-[5-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILES	CC(=O)N1C[C@@H](C)N(CCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)[C@@H](C)C1
InChI	InChI=1S/C26H34F3N5O2S/c1-17-15-31(19(3)35)16-18(2)32(17)11-7-6-8-12-33-24(37)34(23(36)25(33,4)5)21-10-9-20(14-30)22(13-21)26(27,28)29/h9-10,13,17-18H,6-8,11-12,15-16H2,1-5H3/t17-,18+
InChIKey	CNRJEKMIMFPXTP-HDICACEKSA-N
XLogP	4.40
TPSA	70.89 Å²
H-Bond Donors
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[5-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 20761891) is 4-[3-[5-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[5-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[5-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC(=O)N1C[C@@H](C)N(CCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)[C@@H](C)C1.

What is the InChIKey of 4-[3-[5-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is CNRJEKMIMFPXTP-HDICACEKSA-N. The full InChI is InChI=1S/C26H34F3N5O2S/c1-17-15-31(19(3)35)16-18(2)32(17)11-7-6-8-12-33-24(37)34(23(36)25(33,4)5)21-10-9-20(14-30)22(13-21)26(27,28)29/h9-10,13,17-18H,6-8,11-12,15-16H2,1-5H3/t17-,18+.

What are the key properties of 4-[3-[5-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[5-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 537.65 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[(2S,6R)-4-acetyl-2,6-dimethylpiperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 20761891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).