4-[4,4-dimethyl-3-[3-[4-(6-methyl-3-pyridinyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C28H25F3N4O2S — CID 118182299

IUPAC4-[4,4-dimethyl-3-[3-[4-(6-methyl-3-pyridinyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(-c2ccc(OCCCN3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)cn1
InChIInChI=1S/C28H25F3N4O2S/c1-18-5-6-21(17-33-18)19-8-11-23(12-9-19)37-14-4-13-34-26(38)35(25(36)27(34,2)3)22-10-7-20(16-32)24(15-22)28(29,30)31/h5-12,15,17H,4,13-14H2,1-3H3
InChIKeyICGLRQAZZYDKIT-UHFFFAOYSA-N
MW538.60 g/mol
LogP6.13
Rot. Bonds7

About 4-[4,4-dimethyl-3-[3-[4-(6-methyl-3-pyridinyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-3-[3-[4-(6-methyl-3-pyridinyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 118182299) has the molecular formula C28H25F3N4O2S and a molecular weight of 538.60 g/mol. Its IUPAC name is 4-[4,4-dimethyl-3-[3-[4-(6-methyl-3-pyridinyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-3-[3-[4-(6-methyl-3-pyridinyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID118182299
Molecular FormulaC28H25F3N4O2S
Molecular Weight538.60 g/mol
Exact Mass538.17
IUPAC Name4-[4,4-dimethyl-3-[3-[4-(6-methyl-3-pyridinyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(-c2ccc(OCCCN3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)cn1
InChIInChI=1S/C28H25F3N4O2S/c1-18-5-6-21(17-33-18)19-8-11-23(12-9-19)37-14-4-13-34-26(38)35(25(36)27(34,2)3)22-10-7-20(16-32)24(15-22)28(29,30)31/h5-12,15,17H,4,13-14H2,1-3H3
InChIKeyICGLRQAZZYDKIT-UHFFFAOYSA-N
XLogP6.13
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-3-[3-[4-(6-methyl-3-pyridinyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-3-[3-[4-(6-methyl-3-pyridinyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 118182299) is 4-[4,4-dimethyl-3-[3-[4-(6-methyl-3-pyridinyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-3-[3-[4-(6-methyl-3-pyridinyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-3-[3-[4-(6-methyl-3-pyridinyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1ccc(-c2ccc(OCCCN3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)cc2)cn1.
What is the InChIKey of 4-[4,4-dimethyl-3-[3-[4-(6-methyl-3-pyridinyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ICGLRQAZZYDKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2S/c1-18-5-6-21(17-33-18)19-8-11-23(12-9-19)37-14-4-13-34-26(38)35(25(36)27(34,2)3)22-10-7-20(16-32)24(15-22)28(29,30)31/h5-12,15,17H,4,13-14H2,1-3H3.
What are the key properties of 4-[4,4-dimethyl-3-[3-[4-(6-methyl-3-pyridinyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-3-[3-[4-(6-methyl-3-pyridinyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 538.60 g/mol, XLogP of 6.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-3-[3-[4-(6-methyl-3-pyridinyl)phenoxy]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118182299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).