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

C23H25F3N2O2S — CID 10095299

IUPACN-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide
SMILESCSc1ccc(-c2ccc(C(OC(CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H25F3N2O2S/c1-15(2)14-20(22(29)28-13-12-27)30-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(31-3)11-9-17/h4-11,15,20-21H,13-14H2,1-3H3,(H,28,29)
InChIKeyNDFWNGBTLHEANF-UHFFFAOYSA-N
MW450.53 g/mol
LogP5.75
Rot. Bonds9

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

N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide (PubChem CID 10095299) has the molecular formula C23H25F3N2O2S and a molecular weight of 450.53 g/mol. Its IUPAC name is N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide
PubChem CID10095299
Molecular FormulaC23H25F3N2O2S
Molecular Weight450.53 g/mol
Exact Mass450.16
IUPAC NameN-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide
SMILESCSc1ccc(-c2ccc(C(OC(CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H25F3N2O2S/c1-15(2)14-20(22(29)28-13-12-27)30-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(31-3)11-9-17/h4-11,15,20-21H,13-14H2,1-3H3,(H,28,29)
InChIKeyNDFWNGBTLHEANF-UHFFFAOYSA-N
XLogP5.75
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.53
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide
CID 87951733
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethoxy]pentanamide
CID 10028453
N-(cyanomethyl)-4-methyl-2-[(1R)-2,2,2-trifluoro-1-[4-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]phenyl]ethoxy]pentanamide
CID 87953227
(2S)-N-(cyanomethyl)-4-methyl-2-[[2,2,2-trifluoro-1-[3-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345649
(2S)-N-(cyanomethyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethyl]amino]pentanamide
CID 87345449
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-(6-methyl-3-pyridinyl)phenyl]-phenylmethoxy]pentanamide
CID 87847756
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide
CID 87847166
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(1-methylpyridin-1-ium-3-yl)phenyl]-phenylmethoxy]pentanamide iodide
CID 87847165
(2S)-N-(cyanomethyl)-4-methyl-2-[(R)-[4-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-phenylmethoxy]pentanamide
CID 10459023
methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate
CID 87345858
(2S)-2-[(R)-(4-bromophenyl)-(4-chlorophenyl)methoxy]-N-(cyanomethyl)-4-methylpentanamide
CID 10026746
2-[4-[[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]oxy-phenylmethyl]phenyl]pyridine-4-carboxylic acid
CID 10049763

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide?
The IUPAC name of N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide (CID 10095299) is N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide.
What is the SMILES notation for N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide?
The canonical SMILES for N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide is CSc1ccc(-c2ccc(C(OC(CC(C)C)C(=O)NCC#N)C(F)(F)F)cc2)cc1.
What is the InChIKey of N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide?
The InChIKey is NDFWNGBTLHEANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O2S/c1-15(2)14-20(22(29)28-13-12-27)30-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(31-3)11-9-17/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-methylsulfanylphenyl)phenyl]ethoxy]pentanamide?
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide has a molecular weight of 450.53 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-methylsulfanylphenyl)phenyl]ethoxy]pentanamide is sourced from PubChem (CID 10095299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).