(3Z)-3-[[4-(difluoromethoxy)phenyl]-formylhydrazinylidene]-N-[3-(1,1-difluoropropyl)phenyl]-2-methylbutanamide

C22H23F4N3O3 — CID 155311365

IUPAC(3Z)-3-[[4-(difluoromethoxy)phenyl]-formylhydrazinylidene]-N-[3-(1,1-difluoropropyl)phenyl]-2-methylbutanamide
SMILESCCC(F)(F)c1cccc(NC(=O)C(C)/C(C)=N\N(C=O)c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C22H23F4N3O3/c1-4-22(25,26)16-6-5-7-17(12-16)27-20(31)14(2)15(3)28-29(13-30)18-8-10-19(11-9-18)32-21(23)24/h5-14,21H,4H2,1-3H3,(H,27,31)/b28-15-
InChIKeyQJGUSZVOFLNECG-MBTHVWNTSA-N
MW453.44 g/mol
LogP5.40
Rot. Bonds10

About (3Z)-3-[[4-(difluoromethoxy)phenyl]-formylhydrazinylidene]-N-[3-(1,1-difluoropropyl)phenyl]-2-methylbutanamide

(3Z)-3-[[4-(difluoromethoxy)phenyl]-formylhydrazinylidene]-N-[3-(1,1-difluoropropyl)phenyl]-2-methylbutanamide (PubChem CID 155311365) has the molecular formula C22H23F4N3O3 and a molecular weight of 453.44 g/mol. Its IUPAC name is (3Z)-3-[[4-(difluoromethoxy)phenyl]-formylhydrazinylidene]-N-[3-(1,1-difluoropropyl)phenyl]-2-methylbutanamide.

Molecular Properties

Compound Name(3Z)-3-[[4-(difluoromethoxy)phenyl]-formylhydrazinylidene]-N-[3-(1,1-difluoropropyl)phenyl]-2-methylbutanamide
PubChem CID155311365
Molecular FormulaC22H23F4N3O3
Molecular Weight453.44 g/mol
Exact Mass453.17
IUPAC Name(3Z)-3-[[4-(difluoromethoxy)phenyl]-formylhydrazinylidene]-N-[3-(1,1-difluoropropyl)phenyl]-2-methylbutanamide
SMILESCCC(F)(F)c1cccc(NC(=O)C(C)/C(C)=N\N(C=O)c2ccc(OC(F)F)cc2)c1
InChIInChI=1S/C22H23F4N3O3/c1-4-22(25,26)16-6-5-7-17(12-16)27-20(31)14(2)15(3)28-29(13-30)18-8-10-19(11-9-18)32-21(23)24/h5-14,21H,4H2,1-3H3,(H,27,31)/b28-15-
InChIKeyQJGUSZVOFLNECG-MBTHVWNTSA-N
XLogP5.40
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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)-N-[3-(1,1-difluoropropyl)phenyl]-3-[formyl-[1-(3-methylbenzoyl)indol-6-yl]hydrazinylidene]-2-methylbutanamide
CID 155304072
(3Z)-3-[[4-(difluoromethoxy)phenyl]-methylhydrazinylidene]-N-[6-(1,1-difluoropropyl)-2-pyridinyl]-2-formylbutanamide
CID 155304070
6-[4-(difluoromethoxy)phenyl]-N-[3-(1,1-difluoropropyl)phenyl]-3-methylpyrazine-2-carboxamide
CID 155287010
N-[4-(difluoromethoxy)phenyl]-N'-[4-(1,1-difluoropropyl)-2-pyridinyl]-2-ethanimidoylpropanediamide
CID 176781496
N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 6162109
(2S)-2-(4-fluorophenoxy)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 28578484
(2S,3S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylpentanamide
CID 61179102
(2R)-2-phenoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 879678
1-[(2S)-butan-2-yl]-1-[4-[[(2S)-butan-2-yl]-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 98133141
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]propanamide
CID 61146338
3-(ethylamino)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 62853406
N-[3-(difluoromethoxy)phenyl]-2-(methylamino)propanamide
CID 62638211

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[4-(difluoromethoxy)phenyl]-formylhydrazinylidene]-N-[3-(1,1-difluoropropyl)phenyl]-2-methylbutanamide?
The IUPAC name of (3Z)-3-[[4-(difluoromethoxy)phenyl]-formylhydrazinylidene]-N-[3-(1,1-difluoropropyl)phenyl]-2-methylbutanamide (CID 155311365) is (3Z)-3-[[4-(difluoromethoxy)phenyl]-formylhydrazinylidene]-N-[3-(1,1-difluoropropyl)phenyl]-2-methylbutanamide.
What is the SMILES notation for (3Z)-3-[[4-(difluoromethoxy)phenyl]-formylhydrazinylidene]-N-[3-(1,1-difluoropropyl)phenyl]-2-methylbutanamide?
The canonical SMILES for (3Z)-3-[[4-(difluoromethoxy)phenyl]-formylhydrazinylidene]-N-[3-(1,1-difluoropropyl)phenyl]-2-methylbutanamide is CCC(F)(F)c1cccc(NC(=O)C(C)/C(C)=N\N(C=O)c2ccc(OC(F)F)cc2)c1.
What is the InChIKey of (3Z)-3-[[4-(difluoromethoxy)phenyl]-formylhydrazinylidene]-N-[3-(1,1-difluoropropyl)phenyl]-2-methylbutanamide?
The InChIKey is QJGUSZVOFLNECG-MBTHVWNTSA-N. The full InChI is InChI=1S/C22H23F4N3O3/c1-4-22(25,26)16-6-5-7-17(12-16)27-20(31)14(2)15(3)28-29(13-30)18-8-10-19(11-9-18)32-21(23)24/h5-14,21H,4H2,1-3H3,(H,27,31)/b28-15-.
What are the key properties of (3Z)-3-[[4-(difluoromethoxy)phenyl]-formylhydrazinylidene]-N-[3-(1,1-difluoropropyl)phenyl]-2-methylbutanamide?
(3Z)-3-[[4-(difluoromethoxy)phenyl]-formylhydrazinylidene]-N-[3-(1,1-difluoropropyl)phenyl]-2-methylbutanamide has a molecular weight of 453.44 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[4-(difluoromethoxy)phenyl]-formylhydrazinylidene]-N-[3-(1,1-difluoropropyl)phenyl]-2-methylbutanamide is sourced from PubChem (CID 155311365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).