[4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl] benzoate

C25H24F3N3O2S — CID 141097439

IUPAC[4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl] benzoate
SMILESCC1(C)CN(c2ccc(SC(F)(F)F)cc2)CN1Cc1ccnc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C25H24F3N3O2S/c1-24(2)16-30(20-8-10-21(11-9-20)34-25(26,27)28)17-31(24)15-18-12-13-29-22(14-18)33-23(32)19-6-4-3-5-7-19/h3-14H,15-17H2,1-2H3
InChIKeyQEWZZSRHYZOFPH-UHFFFAOYSA-N
MW487.55 g/mol
LogP5.97
Rot. Bonds6

About [4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl] benzoate

[4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl] benzoate (PubChem CID 141097439) has the molecular formula C25H24F3N3O2S and a molecular weight of 487.55 g/mol. Its IUPAC name is [4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl] benzoate.

Molecular Properties

Compound Name[4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl] benzoate
PubChem CID141097439
Molecular FormulaC25H24F3N3O2S
Molecular Weight487.55 g/mol
Exact Mass487.15
IUPAC Name[4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl] benzoate
SMILESCC1(C)CN(c2ccc(SC(F)(F)F)cc2)CN1Cc1ccnc(OC(=O)c2ccccc2)c1
InChIInChI=1S/C25H24F3N3O2S/c1-24(2)16-30(20-8-10-21(11-9-20)34-25(26,27)28)17-31(24)15-18-12-13-29-22(14-18)33-23(32)19-6-4-3-5-7-19/h3-14H,15-17H2,1-2H3
InChIKeyQEWZZSRHYZOFPH-UHFFFAOYSA-N
XLogP5.97
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl] benzoate with MolForge

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Related Compounds

[4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]-2-pyridinyl]methanol
CID 141097286
1-[4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]-3-phenylurea
CID 141097279
N-propan-2-yl-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridin-2-amine
CID 130476540
N-[4-[[5,5-dimethyl-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]methanesulfonamide
CID 141097531
[4-[[4-hydroxy-2-oxo-3-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]-2-pyridinyl] benzoate
CID 91393119
4-hydroxy-5-methyl-1-[(2-phenoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
CID 90836578
2-[1-[(2-amino-4-pyridinyl)methyl]-5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-4-yl]-2-oxoacetaldehyde
CID 174503695
1-methyl-4-[4-[[5-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl]piperazine
CID 141097115
4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile
CID 174489390
8-methoxy-4-[[6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]quinoline
CID 141097236
N-[4-[[5-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-3-pyridinyl]benzamide
CID 141097386
3-chloro-N-[4-[[5-methyl-3-[4-(trifluoromethylsulfanyl)phenyl]-2H-imidazol-1-yl]methyl]-2-pyridinyl]benzamide
CID 141097570

Frequently Asked Questions

What is the IUPAC name of [4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl] benzoate?
The IUPAC name of [4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl] benzoate (CID 141097439) is [4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl] benzoate.
What is the SMILES notation for [4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl] benzoate?
The canonical SMILES for [4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl] benzoate is CC1(C)CN(c2ccc(SC(F)(F)F)cc2)CN1Cc1ccnc(OC(=O)c2ccccc2)c1.
What is the InChIKey of [4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl] benzoate?
The InChIKey is QEWZZSRHYZOFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2S/c1-24(2)16-30(20-8-10-21(11-9-20)34-25(26,27)28)17-31(24)15-18-12-13-29-22(14-18)33-23(32)19-6-4-3-5-7-19/h3-14H,15-17H2,1-2H3.
What are the key properties of [4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl] benzoate?
[4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl] benzoate has a molecular weight of 487.55 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5,5-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-2-pyridinyl] benzoate is sourced from PubChem (CID 141097439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).