4-[3-[7-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]heptyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

About 4-[3-[7-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]heptyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[7-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]heptyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 11387116) has the molecular formula C27H37F3N4O2S and a molecular weight of 538.68 g/mol. Its IUPAC name is 4-[3-[7-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]heptyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name	4-[3-[7-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]heptyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID	11387116
Molecular Formula	C27H37F3N4O2S
Molecular Weight	538.68 g/mol
Exact Mass	538.26
IUPAC Name	4-[3-[7-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]heptyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILES	CC(C)(O)[C@@H]1CCCN1CCCCCCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
InChI	InChI=1S/C27H37F3N4O2S/c1-25(2)23(35)34(20-13-12-19(18-31)21(17-20)27(28,29)30)24(37)33(25)16-9-7-5-6-8-14-32-15-10-11-22(32)26(3,4)36/h12-13,17,22,36H,5-11,14-16H2,1-4H3/t22-/m0/s1
InChIKey	FIQWLHFEMRPAHT-QFIPXVFZSA-N
XLogP	5.47
TPSA	70.81 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
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-[7-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]heptyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[7-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]heptyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 11387116) is 4-[3-[7-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]heptyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[7-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]heptyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[7-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]heptyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC(C)(O)[C@@H]1CCCN1CCCCCCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C.

What is the InChIKey of 4-[3-[7-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]heptyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is FIQWLHFEMRPAHT-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H37F3N4O2S/c1-25(2)23(35)34(20-13-12-19(18-31)21(17-20)27(28,29)30)24(37)33(25)16-9-7-5-6-8-14-32-15-10-11-22(32)26(3,4)36/h12-13,17,22,36H,5-11,14-16H2,1-4H3/t22-/m0/s1.

What are the key properties of 4-[3-[7-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]heptyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[7-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]heptyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 538.68 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[7-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]heptyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 11387116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).