N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide

C23H25F3N2O4S — CID 87951904

IUPACN-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide
SMILESCC(C)CC(O[C@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C23H25F3N2O4S/c1-15(2)14-20(22(29)28-13-12-27)32-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)33(3,30)31/h4-11,15,20-21H,13-14H2,1-3H3,(H,28,29)/t20?,21-/m1/s1
InChIKeyZKBFDCIZYJQUCQ-BPGUCPLFSA-N
MW482.52 g/mol
LogP4.43
Rot. Bonds9

About N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide

N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide (PubChem CID 87951904) has the molecular formula C23H25F3N2O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide
PubChem CID87951904
Molecular FormulaC23H25F3N2O4S
Molecular Weight482.52 g/mol
Exact Mass482.15
IUPAC NameN-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide
SMILESCC(C)CC(O[C@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIInChI=1S/C23H25F3N2O4S/c1-15(2)14-20(22(29)28-13-12-27)32-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)33(3,30)31/h4-11,15,20-21H,13-14H2,1-3H3,(H,28,29)/t20?,21-/m1/s1
InChIKeyZKBFDCIZYJQUCQ-BPGUCPLFSA-N
XLogP4.43
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100952
N-(2-(3-fluorophenyl)-2-methoxyethyl)-2-(4-(isopropylsulfonyl)phenyl)acetamide
CID 73168410
[(2S)-4-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]butan-2-yl] 4-methylbenzenesulfonate
CID 10671611
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide
CID 10095299
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide
CID 10435359
N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide
CID 87951733
2-[(4-fluorophenyl)methoxy]-N-[3-(4-methylsulfonylphenyl)propyl]acetamide
CID 143299413
(3R,4S)-3-(4-methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine
CID 166100713
3-(4-Methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine
CID 174214542
1-[3-(4-Methylsulfonylphenyl)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 174214725
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679732
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679735

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide?
The IUPAC name of N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide (CID 87951904) is N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide.
What is the SMILES notation for N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide?
The canonical SMILES for N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide is CC(C)CC(O[C@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide?
The InChIKey is ZKBFDCIZYJQUCQ-BPGUCPLFSA-N. The full InChI is InChI=1S/C23H25F3N2O4S/c1-15(2)14-20(22(29)28-13-12-27)32-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)33(3,30)31/h4-11,15,20-21H,13-14H2,1-3H3,(H,28,29)/t20?,21-/m1/s1.
What are the key properties of N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide?
N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide has a molecular weight of 482.52 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide is sourced from PubChem (CID 87951904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).