(3Z)-3-[[4-(difluoromethoxy)phenyl]-methylhydrazinylidene]-N-[6-(1,1-difluoropropyl)-2-pyridinyl]-2-formylbutanamide

C21H22F4N4O3 — CID 155304070

IUPAC(3Z)-3-[[4-(difluoromethoxy)phenyl]-methylhydrazinylidene]-N-[6-(1,1-difluoropropyl)-2-pyridinyl]-2-formylbutanamide
SMILESCCC(F)(F)c1cccc(NC(=O)C(C=O)/C(C)=N\N(C)c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C21H22F4N4O3/c1-4-21(24,25)17-6-5-7-18(26-17)27-19(31)16(12-30)13(2)28-29(3)14-8-10-15(11-9-14)32-20(22)23/h5-12,16,20H,4H2,1-3H3,(H,26,27,31)/b28-13-
InChIKeyQAJFHEWISIUINR-QDTIIGTASA-N
MW454.42 g/mol
LogP4.45
Rot. Bonds10

About (3Z)-3-[[4-(difluoromethoxy)phenyl]-methylhydrazinylidene]-N-[6-(1,1-difluoropropyl)-2-pyridinyl]-2-formylbutanamide

(3Z)-3-[[4-(difluoromethoxy)phenyl]-methylhydrazinylidene]-N-[6-(1,1-difluoropropyl)-2-pyridinyl]-2-formylbutanamide (PubChem CID 155304070) has the molecular formula C21H22F4N4O3 and a molecular weight of 454.42 g/mol. Its IUPAC name is (3Z)-3-[[4-(difluoromethoxy)phenyl]-methylhydrazinylidene]-N-[6-(1,1-difluoropropyl)-2-pyridinyl]-2-formylbutanamide.

Molecular Properties

Compound Name(3Z)-3-[[4-(difluoromethoxy)phenyl]-methylhydrazinylidene]-N-[6-(1,1-difluoropropyl)-2-pyridinyl]-2-formylbutanamide
PubChem CID155304070
Molecular FormulaC21H22F4N4O3
Molecular Weight454.42 g/mol
Exact Mass454.16
IUPAC Name(3Z)-3-[[4-(difluoromethoxy)phenyl]-methylhydrazinylidene]-N-[6-(1,1-difluoropropyl)-2-pyridinyl]-2-formylbutanamide
SMILESCCC(F)(F)c1cccc(NC(=O)C(C=O)/C(C)=N\N(C)c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C21H22F4N4O3/c1-4-21(24,25)17-6-5-7-18(26-17)27-19(31)16(12-30)13(2)28-29(3)14-8-10-15(11-9-14)32-20(22)23/h5-12,16,20H,4H2,1-3H3,(H,26,27,31)/b28-13-
InChIKeyQAJFHEWISIUINR-QDTIIGTASA-N
XLogP4.45
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[[4-(difluoromethoxy)phenyl]-formylhydrazinylidene]-N-[3-(1,1-difluoropropyl)phenyl]-2-methylbutanamide
CID 155311365
N-[4-(difluoromethoxy)phenyl]-N-[(Z)-(3-fluoro-3-methyl-4-oxobutan-2-ylidene)amino]formamide
CID 155311553
N-[4-(difluoromethoxy)phenyl]-N'-[4-(1,1-difluoropropyl)-2-pyridinyl]-2-ethanimidoylpropanediamide
CID 176781496
(2R)-2-methoxy-2-phenyl-N-[6-(trifluoromethyl)-2-pyridinyl]acetamide
CID 95597244
6-[4-(difluoromethoxy)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-methylpyrazine-2-carboxamide
CID 155287010
(2S)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-methylbutanamide
CID 94018114
3-(difluoromethoxy)-N-(6-fluoro-2-pyridinyl)benzamide
CID 104820521
1-[4-(difluoromethoxy)phenyl]-3-(2-ethyl-2-hydroxybutyl)urea
CID 110919120
N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 51072984
6-N-[4-(difluoromethoxy)phenyl]-2-N-ethylpyridine-2,6-diamine
CID 80753539
(2S,3S)-N-[4-(difluoromethoxy)phenyl]-3-methyl-2-phenylpentanamide
CID 8502612
N-[[4-(difluoromethoxy)phenyl]methyl]-3-(ethylamino)-N-methylpropanamide
CID 62834915

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-(difluoromethoxy)phenyl]-methylhydrazinylidene]-N-[6-(1,1-difluoropropyl)-2-pyridinyl]-2-formylbutanamide?
The IUPAC name of (3Z)-3-[[4-(difluoromethoxy)phenyl]-methylhydrazinylidene]-N-[6-(1,1-difluoropropyl)-2-pyridinyl]-2-formylbutanamide (CID 155304070) is (3Z)-3-[[4-(difluoromethoxy)phenyl]-methylhydrazinylidene]-N-[6-(1,1-difluoropropyl)-2-pyridinyl]-2-formylbutanamide.
What is the SMILES notation for (3Z)-3-[[4-(difluoromethoxy)phenyl]-methylhydrazinylidene]-N-[6-(1,1-difluoropropyl)-2-pyridinyl]-2-formylbutanamide?
The canonical SMILES for (3Z)-3-[[4-(difluoromethoxy)phenyl]-methylhydrazinylidene]-N-[6-(1,1-difluoropropyl)-2-pyridinyl]-2-formylbutanamide is CCC(F)(F)c1cccc(NC(=O)C(C=O)/C(C)=N\N(C)c2ccc(OC(F)F)cc2)n1.
What is the InChIKey of (3Z)-3-[[4-(difluoromethoxy)phenyl]-methylhydrazinylidene]-N-[6-(1,1-difluoropropyl)-2-pyridinyl]-2-formylbutanamide?
The InChIKey is QAJFHEWISIUINR-QDTIIGTASA-N. The full InChI is InChI=1S/C21H22F4N4O3/c1-4-21(24,25)17-6-5-7-18(26-17)27-19(31)16(12-30)13(2)28-29(3)14-8-10-15(11-9-14)32-20(22)23/h5-12,16,20H,4H2,1-3H3,(H,26,27,31)/b28-13-.
What are the key properties of (3Z)-3-[[4-(difluoromethoxy)phenyl]-methylhydrazinylidene]-N-[6-(1,1-difluoropropyl)-2-pyridinyl]-2-formylbutanamide?
(3Z)-3-[[4-(difluoromethoxy)phenyl]-methylhydrazinylidene]-N-[6-(1,1-difluoropropyl)-2-pyridinyl]-2-formylbutanamide has a molecular weight of 454.42 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-(difluoromethoxy)phenyl]-methylhydrazinylidene]-N-[6-(1,1-difluoropropyl)-2-pyridinyl]-2-formylbutanamide is sourced from PubChem (CID 155304070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).