N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluorobenzohydrazide

C20H19ClFN3O3 — CID 58433719

IUPACN'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluorobenzohydrazide
SMILES[C-]#[N+]c1ccc(C[C@@H](C(=O)NNC(=O)c2cccc(F)c2)[C@H](C)O)c(C)c1Cl
InChIInChI=1S/C20H19ClFN3O3/c1-11-13(7-8-17(23-3)18(11)21)10-16(12(2)26)20(28)25-24-19(27)14-5-4-6-15(22)9-14/h4-9,12,16,26H,10H2,1-2H3,(H,24,27)(H,25,28)/t12-,16+/m0/s1
InChIKeyZZNBLMWDEGQRLO-BLLLJJGKSA-N
MW403.84 g/mol
LogP3.34
Rot. Bonds5

About N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluorobenzohydrazide

N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluorobenzohydrazide (PubChem CID 58433719) has the molecular formula C20H19ClFN3O3 and a molecular weight of 403.84 g/mol. Its IUPAC name is N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluorobenzohydrazide
PubChem CID58433719
Molecular FormulaC20H19ClFN3O3
Molecular Weight403.84 g/mol
Exact Mass403.11
IUPAC NameN'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluorobenzohydrazide
SMILES[C-]#[N+]c1ccc(C[C@@H](C(=O)NNC(=O)c2cccc(F)c2)[C@H](C)O)c(C)c1Cl
InChIInChI=1S/C20H19ClFN3O3/c1-11-13(7-8-17(23-3)18(11)21)10-16(12(2)26)20(28)25-24-19(27)14-5-4-6-15(22)9-14/h4-9,12,16,26H,10H2,1-2H3,(H,24,27)(H,25,28)/t12-,16+/m0/s1
InChIKeyZZNBLMWDEGQRLO-BLLLJJGKSA-N
XLogP3.34
TPSA82.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluorobenzohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluoro-4-hydroxybenzohydrazide
CID 58433514
(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid
CID 58433526
(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoic acid;N'-[(2R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxy-3-methylbutanoyl]-4-fluorobenzohydrazide;N,N-diethylethanamine
CID 158446013
(2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide
CID 58433677
3-fluoro-N'-sulfanylbenzohydrazide
CID 174650395
N'-(4-ethylbenzoyl)-3-fluorobenzohydrazide
CID 7759216
1-(3-fluorophenyl)-2-isocyanoethanone
CID 58318646
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8868567
3-fluoro-N-[3-[(3-fluorobenzoyl)amino]-2,2-dimethylpropyl]benzamide
CID 2168496
3-chloro-N'-[(2R)-2-chloropropanoyl]benzohydrazide
CID 25323385
N-(1-bromo-3-methylbutan-2-yl)-3-fluorobenzamide
CID 114315995
N'-(2-tert-butylundecanoyl)-3-fluorobenzohydrazide
CID 67922236

Frequently Asked Questions

What is the IUPAC name of N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluorobenzohydrazide?
The IUPAC name of N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluorobenzohydrazide (CID 58433719) is N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluorobenzohydrazide.
What is the SMILES notation for N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluorobenzohydrazide?
The canonical SMILES for N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluorobenzohydrazide is [C-]#[N+]c1ccc(C[C@@H](C(=O)NNC(=O)c2cccc(F)c2)[C@H](C)O)c(C)c1Cl.
What is the InChIKey of N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluorobenzohydrazide?
The InChIKey is ZZNBLMWDEGQRLO-BLLLJJGKSA-N. The full InChI is InChI=1S/C20H19ClFN3O3/c1-11-13(7-8-17(23-3)18(11)21)10-16(12(2)26)20(28)25-24-19(27)14-5-4-6-15(22)9-14/h4-9,12,16,26H,10H2,1-2H3,(H,24,27)(H,25,28)/t12-,16+/m0/s1.
What are the key properties of N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluorobenzohydrazide?
N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluorobenzohydrazide has a molecular weight of 403.84 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluorobenzohydrazide is sourced from PubChem (CID 58433719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).