N-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C21H21FN4O4 — CID 9323187

IUPACN-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C21H21FN4O4/c1-13(2)19(24-20(28)15-5-7-16(22)8-6-15)21(29)26-25-18(27)12-30-17-9-3-14(11-23)4-10-17/h3-10,13,19H,12H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/t19-/m0/s1
InChIKeyUHGHHCQDLMNHCL-IBGZPJMESA-N
MW412.42 g/mol
LogP1.68
Rot. Bonds7

About N-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 9323187) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is N-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
PubChem CID9323187
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC NameN-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C21H21FN4O4/c1-13(2)19(24-20(28)15-5-7-16(22)8-6-15)21(29)26-25-18(27)12-30-17-9-3-14(11-23)4-10-17/h3-10,13,19H,12H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/t19-/m0/s1
InChIKeyUHGHHCQDLMNHCL-IBGZPJMESA-N
XLogP1.68
TPSA120.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55341774
[(2S)-1-[2-[2-(4-fluorophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 9379100
N'-[2-(4-cyanophenoxy)acetyl]-2-methylpropanehydrazide
CID 24672619
2-[(4-methoxybenzoyl)amino]-N-[3-methyl-1-oxo-1-[2-(2-phenoxyacetyl)hydrazinyl]butan-2-yl]benzamide
CID 3123980
N-[1-[1-(4-cyanophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 55583644
4-cyano-N'-[2-(4-ethylphenoxy)acetyl]benzohydrazide
CID 2571476
N-[1-[2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 4313948
4-ethoxy-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2668522
(4-cyanophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568289
N'-[2-(4-cyanophenoxy)acetyl]-4-(difluoromethoxy)-3-methoxybenzohydrazide
CID 7978485
4-fluoro-N-[3-methyl-1-[2-[2-(4-methylphenyl)sulfanylacetyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 18282748
methyl 2-[4-[[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3339752

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 9323187) is N-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)COc1ccc(C#N)cc1.
What is the InChIKey of N-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
The InChIKey is UHGHHCQDLMNHCL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-13(2)19(24-20(28)15-5-7-16(22)8-6-15)21(29)26-25-18(27)12-30-17-9-3-14(11-23)4-10-17/h3-10,13,19H,12H2,1-2H3,(H,24,28)(H,25,27)(H,26,29)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 412.42 g/mol, XLogP of 1.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 9323187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).