N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide

C18H12F6N2O2S — CID 14064754

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide
SMILESN#Cc1ccc(NC(=O)C(O)(CSc2ccccc2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H12F6N2O2S/c19-17(20,21)14-8-12(7-6-11(14)9-25)26-15(27)16(28,18(22,23)24)10-29-13-4-2-1-3-5-13/h1-8,28H,10H2,(H,26,27)
InChIKeyQQLBKZJYXZXGPB-UHFFFAOYSA-N
MW434.36 g/mol
LogP4.60
Rot. Bonds5

About N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide (PubChem CID 14064754) has the molecular formula C18H12F6N2O2S and a molecular weight of 434.36 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide
PubChem CID14064754
Molecular FormulaC18H12F6N2O2S
Molecular Weight434.36 g/mol
Exact Mass434.05
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide
SMILESN#Cc1ccc(NC(=O)C(O)(CSc2ccccc2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H12F6N2O2S/c19-17(20,21)14-8-12(7-6-11(14)9-25)26-15(27)16(28,18(22,23)24)10-29-13-4-2-1-3-5-13/h1-8,28H,10H2,(H,26,27)
InChIKeyQQLBKZJYXZXGPB-UHFFFAOYSA-N
XLogP4.60
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 14064756
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
CID 42604835
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-isothiocyanatophenyl)sulfanyl-2-methylpropanamide
CID 11797234
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
[3-[4-cyano-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-3-oxo-2-(phenylsulfanylmethyl)propan-2-yl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 86741201
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
N-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-2-[(1-phenylcyclopropyl)methyl]pent-3-ynamide
CID 25159388
4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid
CID 69069928
[(2R)-1-[4-cyano-3-(trifluoromethyl)anilino]-3-(4-fluorophenyl)sulfanyl-2-methyl-1-oxopropan-2-yl]oxymethyl dihydrogen phosphate
CID 143992152
(2S)-3-(4-cyano-2-phenylanilino)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 122650647
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide (CID 14064754) is N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide is N#Cc1ccc(NC(=O)C(O)(CSc2ccccc2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide?
The InChIKey is QQLBKZJYXZXGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N2O2S/c19-17(20,21)14-8-12(7-6-11(14)9-25)26-15(27)16(28,18(22,23)24)10-29-13-4-2-1-3-5-13/h1-8,28H,10H2,(H,26,27).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide has a molecular weight of 434.36 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide is sourced from PubChem (CID 14064754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).