N-[4-cyano-3-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-(propylamino)acetamide

C17H20F3N3O — CID 68582483

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-(propylamino)acetamide
SMILESCCCNCC(=O)N(CC1CC1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H20F3N3O/c1-2-7-22-10-16(24)23(11-12-3-4-12)14-6-5-13(9-21)15(8-14)17(18,19)20/h5-6,8,12,22H,2-4,7,10-11H2,1H3
InChIKeyZBTHQDBKRPXABT-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.32
Rot. Bonds7

About N-[4-cyano-3-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-(propylamino)acetamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-(propylamino)acetamide (PubChem CID 68582483) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-(propylamino)acetamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-(propylamino)acetamide
PubChem CID68582483
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-(propylamino)acetamide
SMILESCCCNCC(=O)N(CC1CC1)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C17H20F3N3O/c1-2-7-22-10-16(24)23(11-12-3-4-12)14-6-5-13(9-21)15(8-14)17(18,19)20/h5-6,8,12,22H,2-4,7,10-11H2,1H3
InChIKeyZBTHQDBKRPXABT-UHFFFAOYSA-N
XLogP3.32
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[cyclopropylmethyl(ethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 63954569
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)-N-[(1S)-1-phenylethyl]acetamide
CID 68633426
(2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 68583815
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N-propylacetamide
CID 61452628
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-diethylacetamide
CID 60581890
2-chloro-N-(cyclopropylmethyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]acetamide
CID 53416951
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326
4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
CID 11392366
4-[methyl(propyl)amino]-2-(trifluoromethyl)benzonitrile
CID 43271422

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-(propylamino)acetamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-(propylamino)acetamide (CID 68582483) is N-[4-cyano-3-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-(propylamino)acetamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-(propylamino)acetamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-(propylamino)acetamide is CCCNCC(=O)N(CC1CC1)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-(propylamino)acetamide?
The InChIKey is ZBTHQDBKRPXABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-2-7-22-10-16(24)23(11-12-3-4-12)14-6-5-13(9-21)15(8-14)17(18,19)20/h5-6,8,12,22H,2-4,7,10-11H2,1H3.
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-(propylamino)acetamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-(propylamino)acetamide has a molecular weight of 339.36 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-N-(cyclopropylmethyl)-2-(propylamino)acetamide is sourced from PubChem (CID 68582483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).