4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile

C21H19F3N4O2S — CID 174489390

IUPAC4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile
SMILESCC1(C)C(C(=O)C=O)N(c2ccc(SC(F)(F)F)cc2)CN1Cc1ccnc(C#N)c1
InChIInChI=1S/C21H19F3N4O2S/c1-20(2)19(18(30)12-29)28(16-3-5-17(6-4-16)31-21(22,23)24)13-27(20)11-14-7-8-26-15(9-14)10-25/h3-9,12,19H,11,13H2,1-2H3
InChIKeyBCXGICNQHAMUTR-UHFFFAOYSA-N
MW448.47 g/mol
LogP3.76
Rot. Bonds6

About 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile

4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile (PubChem CID 174489390) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile
PubChem CID174489390
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.47 g/mol
Exact Mass448.12
IUPAC Name4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile
SMILESCC1(C)C(C(=O)C=O)N(c2ccc(SC(F)(F)F)cc2)CN1Cc1ccnc(C#N)c1
InChIInChI=1S/C21H19F3N4O2S/c1-20(2)19(18(30)12-29)28(16-3-5-17(6-4-16)31-21(22,23)24)13-27(20)11-14-7-8-26-15(9-14)10-25/h3-9,12,19H,11,13H2,1-2H3
InChIKeyBCXGICNQHAMUTR-UHFFFAOYSA-N
XLogP3.76
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile (CID 174489390) is 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile is CC1(C)C(C(=O)C=O)N(c2ccc(SC(F)(F)F)cc2)CN1Cc1ccnc(C#N)c1.
What is the InChIKey of 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile?
The InChIKey is BCXGICNQHAMUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c1-20(2)19(18(30)12-29)28(16-3-5-17(6-4-16)31-21(22,23)24)13-27(20)11-14-7-8-26-15(9-14)10-25/h3-9,12,19H,11,13H2,1-2H3.
What are the key properties of 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile?
4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile has a molecular weight of 448.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,5-dimethyl-4-oxaldehydoyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 174489390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).