N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[N-(2,2-dimethylpropyl)-4-fluoroanilino]acetamide

C19H26FN3O — CID 97070755

IUPACN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[N-(2,2-dimethylpropyl)-4-fluoroanilino]acetamide
SMILESCC(C)(C)CN(CC(=O)N[C@](C)(C#N)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C19H26FN3O/c1-18(2,3)13-23(16-9-7-15(20)8-10-16)11-17(24)22-19(4,12-21)14-5-6-14/h7-10,14H,5-6,11,13H2,1-4H3,(H,22,24)/t19-/m1/s1
InChIKeyWXVGIMRYQCQODE-LJQANCHMSA-N
MW331.44 g/mol
LogP3.49
Rot. Bonds6

About N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[N-(2,2-dimethylpropyl)-4-fluoroanilino]acetamide

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[N-(2,2-dimethylpropyl)-4-fluoroanilino]acetamide (PubChem CID 97070755) has the molecular formula C19H26FN3O and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[N-(2,2-dimethylpropyl)-4-fluoroanilino]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[N-(2,2-dimethylpropyl)-4-fluoroanilino]acetamide
PubChem CID97070755
Molecular FormulaC19H26FN3O
Molecular Weight331.44 g/mol
Exact Mass331.21
IUPAC NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[N-(2,2-dimethylpropyl)-4-fluoroanilino]acetamide
SMILESCC(C)(C)CN(CC(=O)N[C@](C)(C#N)C1CC1)c1ccc(F)cc1
InChIInChI=1S/C19H26FN3O/c1-18(2,3)13-23(16-9-7-15(20)8-10-16)11-17(24)22-19(4,12-21)14-5-6-14/h7-10,14H,5-6,11,13H2,1-4H3,(H,22,24)/t19-/m1/s1
InChIKeyWXVGIMRYQCQODE-LJQANCHMSA-N
XLogP3.49
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 8004820
N-(1-cyano-1-cyclopropylethyl)-2-[N-(2-hydroxybutyl)anilino]acetamide
CID 110924096
N-(1-cyano-1-cyclopropylethyl)-2-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]amino]acetamide
CID 47070117
N-(1-cyano-1-cyclopropylethyl)-2-[N-(3-hydroxypropyl)anilino]acetamide
CID 111859993
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[4-(4-fluorophenyl)piperidin-1-yl]acetamide
CID 97061567
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133831
2-(2-acetyl-5-fluoroanilino)-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 86788068
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-(2,3,4-trifluoroanilino)acetamide
CID 51862267
2-(2-bromo-4-fluorophenoxy)-N-(1-cyano-1-cyclopropylethyl)acetamide
CID 47004249
N-(1-cyano-1-cyclopropylethyl)-2-[ethyl-[2-hydroxy-2-(4-methylphenyl)ethyl]amino]acetamide
CID 111489945
methyl 2-[[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl]amino]-4-fluorobenzoate
CID 94630899
2-[(4R)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]-N-[(1S)-1-cyano-1-cyclopropylethyl]acetamide
CID 7621415

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[N-(2,2-dimethylpropyl)-4-fluoroanilino]acetamide?
The IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[N-(2,2-dimethylpropyl)-4-fluoroanilino]acetamide (CID 97070755) is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[N-(2,2-dimethylpropyl)-4-fluoroanilino]acetamide.
What is the SMILES notation for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[N-(2,2-dimethylpropyl)-4-fluoroanilino]acetamide?
The canonical SMILES for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[N-(2,2-dimethylpropyl)-4-fluoroanilino]acetamide is CC(C)(C)CN(CC(=O)N[C@](C)(C#N)C1CC1)c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[N-(2,2-dimethylpropyl)-4-fluoroanilino]acetamide?
The InChIKey is WXVGIMRYQCQODE-LJQANCHMSA-N. The full InChI is InChI=1S/C19H26FN3O/c1-18(2,3)13-23(16-9-7-15(20)8-10-16)11-17(24)22-19(4,12-21)14-5-6-14/h7-10,14H,5-6,11,13H2,1-4H3,(H,22,24)/t19-/m1/s1.
What are the key properties of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[N-(2,2-dimethylpropyl)-4-fluoroanilino]acetamide?
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[N-(2,2-dimethylpropyl)-4-fluoroanilino]acetamide has a molecular weight of 331.44 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[N-(2,2-dimethylpropyl)-4-fluoroanilino]acetamide is sourced from PubChem (CID 97070755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).