N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide

C18H14F4N2O2S — CID 42604835

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
SMILESCC(O)(CSc1ccccc1F)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H14F4N2O2S/c1-17(26,10-27-15-5-3-2-4-14(15)19)16(25)24-12-7-6-11(9-23)13(8-12)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
InChIKeyYVZAXFQXJADFPV-UHFFFAOYSA-N
MW398.38 g/mol
LogP4.20
Rot. Bonds5

About N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide (PubChem CID 42604835) has the molecular formula C18H14F4N2O2S and a molecular weight of 398.38 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
PubChem CID42604835
Molecular FormulaC18H14F4N2O2S
Molecular Weight398.38 g/mol
Exact Mass398.07
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
SMILESCC(O)(CSc1ccccc1F)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C18H14F4N2O2S/c1-17(26,10-27-15-5-3-2-4-14(15)19)16(25)24-12-7-6-11(9-23)13(8-12)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
InChIKeyYVZAXFQXJADFPV-UHFFFAOYSA-N
XLogP4.20
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-isothiocyanatophenyl)sulfanyl-2-methylpropanamide
CID 11797234
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 155556009
N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide
CID 14064754
3-(4-chlorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 67311921
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(3-fluorocarbazol-9-yl)-2-hydroxy-2-methylpropanamide
CID 122640089
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile
CID 143505949
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3,4-difluoropyrazol-1-yl)-2-methylpropanamide
CID 146513802
3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043703
3-[3,5-bis(trifluoromethyl)phenoxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043517

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide (CID 42604835) is N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide is CC(O)(CSc1ccccc1F)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide?
The InChIKey is YVZAXFQXJADFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F4N2O2S/c1-17(26,10-27-15-5-3-2-4-14(15)19)16(25)24-12-7-6-11(9-23)13(8-12)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide has a molecular weight of 398.38 g/mol, XLogP of 4.20, 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-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 42604835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).