N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide

C14H14F3N3O2 — CID 108924365

IUPACN-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide
SMILESN#CCC(=O)NCCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14F3N3O2/c15-14(16,17)11-4-2-10(3-5-11)13(22)20-9-1-8-19-12(21)6-7-18/h2-5H,1,6,8-9H2,(H,19,21)(H,20,22)
InChIKeyAIDLYUPNKVYYIH-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.86
Rot. Bonds6

About N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide

N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide (PubChem CID 108924365) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide
PubChem CID108924365
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC NameN-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide
SMILESN#CCC(=O)NCCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14F3N3O2/c15-14(16,17)11-4-2-10(3-5-11)13(22)20-9-1-8-19-12(21)6-7-18/h2-5H,1,6,8-9H2,(H,19,21)(H,20,22)
InChIKeyAIDLYUPNKVYYIH-UHFFFAOYSA-N
XLogP1.86
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(2-cyanoacetyl)amino]propyl]-4-(methanesulfonamido)benzamide
CID 108924285
N-[2-[3-[(2-cyanoacetyl)amino]propylamino]-2-oxoethyl]benzamide
CID 108924260
N-hex-5-ynyl-4-(trifluoromethyl)benzamide
CID 103758068
N-[6-(2-hydroxyethylamino)-6-oxohexyl]-4-(trifluoromethyl)benzamide
CID 151632783
N-[2-(butylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 112990650
N-[2-[(2-cyanoacetyl)amino]ethyl]-4-methoxybenzamide
CID 108537249
N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 108537709
N-[3-(methylamino)propyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 62115395
N-(4-azidobutyl)-4-(trifluoromethyl)benzamide
CID 106386467
1-N,4-N-bis(5-cyanopentyl)benzene-1,4-dicarboxamide
CID 11783188
2-cyano-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]acetamide
CID 99830862
2-cyano-N-[3-[[2-(3-fluorophenyl)acetyl]amino]propyl]acetamide
CID 108924377

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide (CID 108924365) is N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide is N#CCC(=O)NCCCNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide?
The InChIKey is AIDLYUPNKVYYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c15-14(16,17)11-4-2-10(3-5-11)13(22)20-9-1-8-19-12(21)6-7-18/h2-5H,1,6,8-9H2,(H,19,21)(H,20,22).
What are the key properties of N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide?
N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide has a molecular weight of 313.28 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-cyanoacetyl)amino]propyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 108924365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).