4-[4-(methylperoxysulfanylamino)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile

C24H21F6N3O4S — CID 122362840

IUPAC4-[4-(methylperoxysulfanylamino)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCOOSNc1ccc(C2=C(C#N)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C24H21F6N3O4S/c1-35-37-38-33-17-7-3-15(4-8-17)19-13-22(24(28,29)30,32-21(34)20(19)14-31)16-5-9-18(10-6-16)36-12-2-11-23(25,26)27/h3-10,33H,2,11-13H2,1H3,(H,32,34)
InChIKeyNSZVYGFLRUZXHN-UHFFFAOYSA-N
MW561.50 g/mol
LogP6.22
Rot. Bonds10

About 4-[4-(methylperoxysulfanylamino)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile

4-[4-(methylperoxysulfanylamino)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 122362840) has the molecular formula C24H21F6N3O4S and a molecular weight of 561.50 g/mol. Its IUPAC name is 4-[4-(methylperoxysulfanylamino)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(methylperoxysulfanylamino)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
PubChem CID122362840
Molecular FormulaC24H21F6N3O4S
Molecular Weight561.50 g/mol
Exact Mass561.12
IUPAC Name4-[4-(methylperoxysulfanylamino)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
SMILESCOOSNc1ccc(C2=C(C#N)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C24H21F6N3O4S/c1-35-37-38-33-17-7-3-15(4-8-17)19-13-22(24(28,29)30,32-21(34)20(19)14-31)16-5-9-18(10-6-16)36-12-2-11-23(25,26)27/h3-10,33H,2,11-13H2,1H3,(H,32,34)
InChIKeyNSZVYGFLRUZXHN-UHFFFAOYSA-N
XLogP6.22
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.50
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylperoxysulfanylamino)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 4-[4-(methylperoxysulfanylamino)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 122362840) is 4-[4-(methylperoxysulfanylamino)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 4-[4-(methylperoxysulfanylamino)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 4-[4-(methylperoxysulfanylamino)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is COOSNc1ccc(C2=C(C#N)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[4-(methylperoxysulfanylamino)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
The InChIKey is NSZVYGFLRUZXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N3O4S/c1-35-37-38-33-17-7-3-15(4-8-17)19-13-22(24(28,29)30,32-21(34)20(19)14-31)16-5-9-18(10-6-16)36-12-2-11-23(25,26)27/h3-10,33H,2,11-13H2,1H3,(H,32,34).
What are the key properties of 4-[4-(methylperoxysulfanylamino)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?
4-[4-(methylperoxysulfanylamino)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 561.50 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylperoxysulfanylamino)phenyl]-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 122362840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).