N-(6-cyclohexylpyridazin-3-yl)-4,4,4-trifluorobutanamide;N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide

C22H30F6N6O2 — CID 144928609

IUPACN-(6-cyclohexylpyridazin-3-yl)-4,4,4-trifluorobutanamide;N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide
SMILESN/C=C\C=C(/N)NC(=O)CCC(F)(F)F.O=C(CCC(F)(F)F)Nc1ccc(C2CCCCC2)nn1
InChIInChI=1S/C14H18F3N3O.C8H12F3N3O/c15-14(16,17)9-8-13(21)18-12-7-6-11(19-20-12)10-4-2-1-3-5-10;9-8(10,11)4-3-7(15)14-6(13)2-1-5-12/h6-7,10H,1-5,8-9H2,(H,18,20,21);1-2,5H,3-4,12-13H2,(H,14,15)/b;5-1-,6-2+
InChIKeyWACFDXCSVGUXPA-AWFBGGPASA-N
MW524.51 g/mol
LogP4.52
Rot. Bonds8

About N-(6-cyclohexylpyridazin-3-yl)-4,4,4-trifluorobutanamide;N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide

N-(6-cyclohexylpyridazin-3-yl)-4,4,4-trifluorobutanamide;N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide (PubChem CID 144928609) has the molecular formula C22H30F6N6O2 and a molecular weight of 524.51 g/mol. Its IUPAC name is N-(6-cyclohexylpyridazin-3-yl)-4,4,4-trifluorobutanamide;N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-(6-cyclohexylpyridazin-3-yl)-4,4,4-trifluorobutanamide;N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide
PubChem CID144928609
Molecular FormulaC22H30F6N6O2
Molecular Weight524.51 g/mol
Exact Mass524.23
IUPAC NameN-(6-cyclohexylpyridazin-3-yl)-4,4,4-trifluorobutanamide;N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide
SMILESN/C=C\C=C(/N)NC(=O)CCC(F)(F)F.O=C(CCC(F)(F)F)Nc1ccc(C2CCCCC2)nn1
InChIInChI=1S/C14H18F3N3O.C8H12F3N3O/c15-14(16,17)9-8-13(21)18-12-7-6-11(19-20-12)10-4-2-1-3-5-10;9-8(10,11)4-3-7(15)14-6(13)2-1-5-12/h6-7,10H,1-5,8-9H2,(H,18,20,21);1-2,5H,3-4,12-13H2,(H,14,15)/b;5-1-,6-2+
InChIKeyWACFDXCSVGUXPA-AWFBGGPASA-N
XLogP4.52
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.51
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-cyclohexylpyridazin-3-yl)-4,4,4-trifluorobutanamide;N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-(6-cyclohexylpyridazin-3-yl)-4,4,4-trifluorobutanamide;N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide (CID 144928609) is N-(6-cyclohexylpyridazin-3-yl)-4,4,4-trifluorobutanamide;N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-(6-cyclohexylpyridazin-3-yl)-4,4,4-trifluorobutanamide;N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-(6-cyclohexylpyridazin-3-yl)-4,4,4-trifluorobutanamide;N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide is N/C=C\C=C(/N)NC(=O)CCC(F)(F)F.O=C(CCC(F)(F)F)Nc1ccc(C2CCCCC2)nn1.
What is the InChIKey of N-(6-cyclohexylpyridazin-3-yl)-4,4,4-trifluorobutanamide;N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide?
The InChIKey is WACFDXCSVGUXPA-AWFBGGPASA-N. The full InChI is InChI=1S/C14H18F3N3O.C8H12F3N3O/c15-14(16,17)9-8-13(21)18-12-7-6-11(19-20-12)10-4-2-1-3-5-10;9-8(10,11)4-3-7(15)14-6(13)2-1-5-12/h6-7,10H,1-5,8-9H2,(H,18,20,21);1-2,5H,3-4,12-13H2,(H,14,15)/b;5-1-,6-2+.
What are the key properties of N-(6-cyclohexylpyridazin-3-yl)-4,4,4-trifluorobutanamide;N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide?
N-(6-cyclohexylpyridazin-3-yl)-4,4,4-trifluorobutanamide;N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide has a molecular weight of 524.51 g/mol, XLogP of 4.52, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-cyclohexylpyridazin-3-yl)-4,4,4-trifluorobutanamide;N-[(1E,3Z)-1,4-diaminobuta-1,3-dienyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 144928609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).