N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)sulfanyldioxiran-3-yl]-N,2-dihydroxypropanamide

C18H12F4N2O5S — CID 141438767

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)sulfanyldioxiran-3-yl]-N,2-dihydroxypropanamide
SMILESCC(O)(C(=O)N(O)c1ccc(C#N)c(C(F)(F)F)c1)C1(Sc2ccc(F)cc2)OO1
InChIInChI=1S/C18H12F4N2O5S/c1-16(26,18(28-29-18)30-13-6-3-11(19)4-7-13)15(25)24(27)12-5-2-10(9-23)14(8-12)17(20,21)22/h2-8,26-27H,1H3
InChIKeySJKVXSCJWGJNHM-UHFFFAOYSA-N
MW444.36 g/mol
LogP3.60
Rot. Bonds5

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)sulfanyldioxiran-3-yl]-N,2-dihydroxypropanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)sulfanyldioxiran-3-yl]-N,2-dihydroxypropanamide (PubChem CID 141438767) has the molecular formula C18H12F4N2O5S and a molecular weight of 444.36 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)sulfanyldioxiran-3-yl]-N,2-dihydroxypropanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)sulfanyldioxiran-3-yl]-N,2-dihydroxypropanamide
PubChem CID141438767
Molecular FormulaC18H12F4N2O5S
Molecular Weight444.36 g/mol
Exact Mass444.04
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)sulfanyldioxiran-3-yl]-N,2-dihydroxypropanamide
SMILESCC(O)(C(=O)N(O)c1ccc(C#N)c(C(F)(F)F)c1)C1(Sc2ccc(F)cc2)OO1
InChIInChI=1S/C18H12F4N2O5S/c1-16(26,18(28-29-18)30-13-6-3-11(19)4-7-13)15(25)24(27)12-5-2-10(9-23)14(8-12)17(20,21)22/h2-8,26-27H,1H3
InChIKeySJKVXSCJWGJNHM-UHFFFAOYSA-N
XLogP3.60
TPSA109.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-2-methyl-N-propan-2-ylpropanamide
CID 135213497
(2S)-2-[tert-butyl(dimethyl)silyl]oxy-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-N,2-dimethylpropanamide
CID 11511818
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
N-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]acetamide
CID 143635671
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 141070134
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-N-[(4-fluorophenyl)methyl]acetamide
CID 11668012
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
CID 88904021
2-[4-cyano-3-(trifluoromethyl)phenyl]sulfanyl-2-(4-fluorophenyl)acetamide
CID 146088281
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(N-methanethioyl-4-piperidin-4-ylanilino)-N,2-dimethylpropanamide
CID 134441205
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-ethanethioyl-2,2,3,4-tetramethylhexanamide
CID 163519286

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)sulfanyldioxiran-3-yl]-N,2-dihydroxypropanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)sulfanyldioxiran-3-yl]-N,2-dihydroxypropanamide (CID 141438767) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)sulfanyldioxiran-3-yl]-N,2-dihydroxypropanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)sulfanyldioxiran-3-yl]-N,2-dihydroxypropanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)sulfanyldioxiran-3-yl]-N,2-dihydroxypropanamide is CC(O)(C(=O)N(O)c1ccc(C#N)c(C(F)(F)F)c1)C1(Sc2ccc(F)cc2)OO1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)sulfanyldioxiran-3-yl]-N,2-dihydroxypropanamide?
The InChIKey is SJKVXSCJWGJNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O5S/c1-16(26,18(28-29-18)30-13-6-3-11(19)4-7-13)15(25)24(27)12-5-2-10(9-23)14(8-12)17(20,21)22/h2-8,26-27H,1H3.
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)sulfanyldioxiran-3-yl]-N,2-dihydroxypropanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)sulfanyldioxiran-3-yl]-N,2-dihydroxypropanamide has a molecular weight of 444.36 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[3-(4-fluorophenyl)sulfanyldioxiran-3-yl]-N,2-dihydroxypropanamide is sourced from PubChem (CID 141438767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).