N-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C27H25FN4O3 — CID 4313948

IUPACN-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NN=Cc1ccc(OCc2ccccc2C#N)cc1
InChIInChI=1S/C27H25FN4O3/c1-18(2)25(31-26(33)20-9-11-23(28)12-10-20)27(34)32-30-16-19-7-13-24(14-8-19)35-17-22-6-4-3-5-21(22)15-29/h3-14,16,18,25H,17H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyWNCABRIQHUISSK-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.18
Rot. Bonds9

About N-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

N-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 4313948) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID4313948
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC NameN-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NN=Cc1ccc(OCc2ccccc2C#N)cc1
InChIInChI=1S/C27H25FN4O3/c1-18(2)25(31-26(33)20-9-11-23(28)12-10-20)27(34)32-30-16-19-7-13-24(14-8-19)35-17-22-6-4-3-5-21(22)15-29/h3-14,16,18,25H,17H2,1-2H3,(H,31,33)(H,32,34)
InChIKeyWNCABRIQHUISSK-UHFFFAOYSA-N
XLogP4.18
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 4312396
N-[1-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 3272981
N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-3-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 4230804
4-fluoro-N-[1-[2-[(4-fluorophenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4045759
methyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3339752
4-methoxy-N-[3-methyl-1-oxo-1-[2-[(4-phenylmethoxyphenyl)methylidene]hydrazinyl]butan-2-yl]benzamide
CID 3300933
N-[1-[2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 3945288
N-[1-[2-[[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
CID 4223110
N-[[4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-N'-(4-methoxyphenyl)-2-propan-2-ylpropanediamide
CID 5109215
ethyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]propanoate
CID 4002353
N-[1-[2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3664195
N-[1-[2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 3479294

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 4313948) is N-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is CC(C)C(NC(=O)c1ccc(F)cc1)C(=O)NN=Cc1ccc(OCc2ccccc2C#N)cc1.
What is the InChIKey of N-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is WNCABRIQHUISSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-18(2)25(31-26(33)20-9-11-23(28)12-10-20)27(34)32-30-16-19-7-13-24(14-8-19)35-17-22-6-4-3-5-21(22)15-29/h3-14,16,18,25H,17H2,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
N-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 472.52 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 4313948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).