(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide

C19H17F3N2O3 — CID 71022253

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
SMILESCc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H17F3N2O3/c1-12-3-7-15(8-4-12)27-11-18(2,26)17(25)24-14-6-5-13(10-23)16(9-14)19(20,21)22/h3-9,26H,11H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyNPJRZJHASCAKIJ-SFHVURJKSA-N
MW378.35 g/mol
LogP3.65
Rot. Bonds5

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide (PubChem CID 71022253) has the molecular formula C19H17F3N2O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
PubChem CID71022253
Molecular FormulaC19H17F3N2O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
SMILESCc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H17F3N2O3/c1-12-3-7-15(8-4-12)27-11-18(2,26)17(25)24-14-6-5-13(10-23)16(9-14)19(20,21)22/h3-9,26H,11H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyNPJRZJHASCAKIJ-SFHVURJKSA-N
XLogP3.65
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 67311921
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-ethylphenoxy)-2-hydroxy-2-methylpropanamide
CID 166112142
3-[3,5-bis(trifluoromethyl)phenoxy]-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043517
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide;4-methylbenzonitrile
CID 143505949
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 58233827
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 161391813
2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 23596876
(2S)-2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 58594527
2-hydroxy-2-methyl-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-phenoxypropanamide
CID 23572084
(2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide
CID 11786138
CID 53377084
CID 53377084

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide (CID 71022253) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide is Cc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide?
The InChIKey is NPJRZJHASCAKIJ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H17F3N2O3/c1-12-3-7-15(8-4-12)27-11-18(2,26)17(25)24-14-6-5-13(10-23)16(9-14)19(20,21)22/h3-9,26H,11H2,1-2H3,(H,24,25)/t18-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide has a molecular weight of 378.35 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide is sourced from PubChem (CID 71022253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).