1-[(4-tert-butylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

C21H22F3N3OS — CID 59099165

IUPAC1-[(4-tert-butylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(C)(C)C1CCC(=Nn2c(-c3cccs3)cc(C(F)(F)F)c(C#N)c2=O)CC1
InChIInChI=1S/C21H22F3N3OS/c1-20(2,3)13-6-8-14(9-7-13)26-27-17(18-5-4-10-29-18)11-16(21(22,23)24)15(12-25)19(27)28/h4-5,10-11,13H,6-9H2,1-3H3/b26-14-
InChIKeyAJOGRLHYQSVHOA-WGARJPEWSA-N
MW421.49 g/mol
LogP5.91
Rot. Bonds2

About 1-[(4-tert-butylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(4-tert-butylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 59099165) has the molecular formula C21H22F3N3OS and a molecular weight of 421.49 g/mol. Its IUPAC name is 1-[(4-tert-butylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-tert-butylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID59099165
Molecular FormulaC21H22F3N3OS
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name1-[(4-tert-butylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC(C)(C)C1CCC(=Nn2c(-c3cccs3)cc(C(F)(F)F)c(C#N)c2=O)CC1
InChIInChI=1S/C21H22F3N3OS/c1-20(2,3)13-6-8-14(9-7-13)26-27-17(18-5-4-10-29-18)11-16(21(22,23)24)15(12-25)19(27)28/h4-5,10-11,13H,6-9H2,1-3H3/b26-14-
InChIKeyAJOGRLHYQSVHOA-WGARJPEWSA-N
XLogP5.91
TPSA58.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.49
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(4-tert-butylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 59099165) is 1-[(4-tert-butylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(4-tert-butylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(4-tert-butylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is CC(C)(C)C1CCC(=Nn2c(-c3cccs3)cc(C(F)(F)F)c(C#N)c2=O)CC1.
What is the InChIKey of 1-[(4-tert-butylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is AJOGRLHYQSVHOA-WGARJPEWSA-N. The full InChI is InChI=1S/C21H22F3N3OS/c1-20(2,3)13-6-8-14(9-7-13)26-27-17(18-5-4-10-29-18)11-16(21(22,23)24)15(12-25)19(27)28/h4-5,10-11,13H,6-9H2,1-3H3/b26-14-.
What are the key properties of 1-[(4-tert-butylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(4-tert-butylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 421.49 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylcyclohexylidene)amino]-2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59099165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).