6-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

C21H21F3N2O3S — CID 1086389

IUPAC6-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)CSc2nc(C(C)(C)C)cc(C(F)(F)F)c2C#N)cc1OC
InChIInChI=1S/C21H21F3N2O3S/c1-20(2,3)18-9-14(21(22,23)24)13(10-25)19(26-18)30-11-15(27)12-6-7-16(28-4)17(8-12)29-5/h6-9H,11H2,1-5H3
InChIKeyAYVYJFNGADIMAF-UHFFFAOYSA-N
MW438.47 g/mol
LogP5.26
Rot. Bonds6

About 6-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile

6-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 1086389) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is 6-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID1086389
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC Name6-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(C(=O)CSc2nc(C(C)(C)C)cc(C(F)(F)F)c2C#N)cc1OC
InChIInChI=1S/C21H21F3N2O3S/c1-20(2,3)18-9-14(21(22,23)24)13(10-25)19(26-18)30-11-15(27)12-6-7-16(28-4)17(8-12)29-5/h6-9H,11H2,1-5H3
InChIKeyAYVYJFNGADIMAF-UHFFFAOYSA-N
XLogP5.26
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 1086389) is 6-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(C(=O)CSc2nc(C(C)(C)C)cc(C(F)(F)F)c2C#N)cc1OC.
What is the InChIKey of 6-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is AYVYJFNGADIMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c1-20(2,3)18-9-14(21(22,23)24)13(10-25)19(26-18)30-11-15(27)12-6-7-16(28-4)17(8-12)29-5/h6-9H,11H2,1-5H3.
What are the key properties of 6-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 438.47 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 1086389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).