(3Z)-4,4,4-trifluoro-3-[[6-(4-methylsulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazinylidene]-1-phenylbutan-1-one

C28H20F6N4OS — CID 143507562

IUPAC(3Z)-4,4,4-trifluoro-3-[[6-(4-methylsulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazinylidene]-1-phenylbutan-1-one
SMILESCSc1ccc(-c2nc(C(F)(F)F)nc(N/N=C(/CC(=O)c3ccccc3)C(F)(F)F)c2-c2ccccc2)cc1
InChIInChI=1S/C28H20F6N4OS/c1-40-20-14-12-19(13-15-20)24-23(18-10-6-3-7-11-18)25(36-26(35-24)28(32,33)34)38-37-22(27(29,30)31)16-21(39)17-8-4-2-5-9-17/h2-15H,16H2,1H3,(H,35,36,38)/b37-22-
InChIKeyBKNFIHXEHMSTHO-GKVNEZTPSA-N
MW574.55 g/mol
LogP8.15
Rot. Bonds8

About (3Z)-4,4,4-trifluoro-3-[[6-(4-methylsulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazinylidene]-1-phenylbutan-1-one

(3Z)-4,4,4-trifluoro-3-[[6-(4-methylsulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazinylidene]-1-phenylbutan-1-one (PubChem CID 143507562) has the molecular formula C28H20F6N4OS and a molecular weight of 574.55 g/mol. Its IUPAC name is (3Z)-4,4,4-trifluoro-3-[[6-(4-methylsulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazinylidene]-1-phenylbutan-1-one.

Molecular Properties

Compound Name(3Z)-4,4,4-trifluoro-3-[[6-(4-methylsulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazinylidene]-1-phenylbutan-1-one
PubChem CID143507562
Molecular FormulaC28H20F6N4OS
Molecular Weight574.55 g/mol
Exact Mass574.13
IUPAC Name(3Z)-4,4,4-trifluoro-3-[[6-(4-methylsulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazinylidene]-1-phenylbutan-1-one
SMILESCSc1ccc(-c2nc(C(F)(F)F)nc(N/N=C(/CC(=O)c3ccccc3)C(F)(F)F)c2-c2ccccc2)cc1
InChIInChI=1S/C28H20F6N4OS/c1-40-20-14-12-19(13-15-20)24-23(18-10-6-3-7-11-18)25(36-26(35-24)28(32,33)34)38-37-22(27(29,30)31)16-21(39)17-8-4-2-5-9-17/h2-15H,16H2,1H3,(H,35,36,38)/b37-22-
InChIKeyBKNFIHXEHMSTHO-GKVNEZTPSA-N
XLogP8.15
TPSA67.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.55
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3Z)-4,4,4-trifluoro-3-[[6-(4-methylsulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazinylidene]-1-phenylbutan-1-one with MolForge

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Related Compounds

N'-[6-(4-methylperoxysulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide
CID 59641747
2,2,2-trifluoro-N'-[5-phenyl-6-pyridin-4-yl-2-(trifluoromethyl)pyrimidin-4-yl]acetohydrazide
CID 24957539
[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazine
CID 10319265
N-[(4-methylsulfanylphenyl)carbamoyl]-3-oxo-3-phenylpropanamide
CID 21045481
sulfanyl 4-[6-azido-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 173494159
5-amino-1-[5,6-diphenyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanyl-N-phenylpyrazole-4-carboxamide
CID 25004705
ethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate
CID 24957542
4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid
CID 23005244
1,9-bis(4-methylsulfanylphenyl)nonane-1,9-dione;methylsulfanylbenzene
CID 161175426
N-[(1,1,1-trifluoro-5,5-dimethyl-4-oxohexan-2-ylidene)amino]benzamide
CID 4647274
N-[4-[4-amino-6-(4-methylperoxysulfanylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]-1-oxoethanesulfonamide
CID 58089435
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-one
CID 18183658

Frequently Asked Questions

What is the IUPAC name of (3Z)-4,4,4-trifluoro-3-[[6-(4-methylsulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazinylidene]-1-phenylbutan-1-one?
The IUPAC name of (3Z)-4,4,4-trifluoro-3-[[6-(4-methylsulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazinylidene]-1-phenylbutan-1-one (CID 143507562) is (3Z)-4,4,4-trifluoro-3-[[6-(4-methylsulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazinylidene]-1-phenylbutan-1-one.
What is the SMILES notation for (3Z)-4,4,4-trifluoro-3-[[6-(4-methylsulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazinylidene]-1-phenylbutan-1-one?
The canonical SMILES for (3Z)-4,4,4-trifluoro-3-[[6-(4-methylsulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazinylidene]-1-phenylbutan-1-one is CSc1ccc(-c2nc(C(F)(F)F)nc(N/N=C(/CC(=O)c3ccccc3)C(F)(F)F)c2-c2ccccc2)cc1.
What is the InChIKey of (3Z)-4,4,4-trifluoro-3-[[6-(4-methylsulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazinylidene]-1-phenylbutan-1-one?
The InChIKey is BKNFIHXEHMSTHO-GKVNEZTPSA-N. The full InChI is InChI=1S/C28H20F6N4OS/c1-40-20-14-12-19(13-15-20)24-23(18-10-6-3-7-11-18)25(36-26(35-24)28(32,33)34)38-37-22(27(29,30)31)16-21(39)17-8-4-2-5-9-17/h2-15H,16H2,1H3,(H,35,36,38)/b37-22-.
What are the key properties of (3Z)-4,4,4-trifluoro-3-[[6-(4-methylsulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazinylidene]-1-phenylbutan-1-one?
(3Z)-4,4,4-trifluoro-3-[[6-(4-methylsulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazinylidene]-1-phenylbutan-1-one has a molecular weight of 574.55 g/mol, XLogP of 8.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4,4,4-trifluoro-3-[[6-(4-methylsulfanylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazinylidene]-1-phenylbutan-1-one is sourced from PubChem (CID 143507562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).