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

C23H25F3N2O4S — CID 10435359

IUPACN-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide
SMILESCC(C)CC(OC(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)
InChIKeyZKBFDCIZYJQUCQ-UHFFFAOYSA-N
MW482.52 g/mol
LogP4.43
Rot. Bonds9

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

N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide (PubChem CID 10435359) has the molecular formula C23H25F3N2O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide
PubChem CID10435359
Molecular FormulaC23H25F3N2O4S
Molecular Weight482.52 g/mol
Exact Mass482.15
IUPAC NameN-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide
SMILESCC(C)CC(OC(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)
InChIKeyZKBFDCIZYJQUCQ-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide?
The IUPAC name of N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide (CID 10435359) is N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide.
What is the SMILES notation for N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide?
The canonical SMILES for N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide is CC(C)CC(OC(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-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide?
The InChIKey is ZKBFDCIZYJQUCQ-UHFFFAOYSA-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).
What are the key properties of N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide?
N-(cyanomethyl)-4-methyl-2-[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-[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethoxy]pentanamide is sourced from PubChem (CID 10435359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).