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

C20H19ClFN3O4 — CID 58433514

IUPACN'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluoro-4-hydroxybenzohydrazide
SMILES[C-]#[N+]c1ccc(C[C@@H](C(=O)NNC(=O)c2ccc(O)c(F)c2)[C@H](C)O)c(C)c1Cl
InChIInChI=1S/C20H19ClFN3O4/c1-10-12(4-6-16(23-3)18(10)21)8-14(11(2)26)20(29)25-24-19(28)13-5-7-17(27)15(22)9-13/h4-7,9,11,14,26-27H,8H2,1-2H3,(H,24,28)(H,25,29)/t11-,14+/m0/s1
InChIKeyXOHQLECRSBRMEM-SMDDNHRTSA-N
MW419.84 g/mol
LogP3.04
Rot. Bonds5

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

N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluoro-4-hydroxybenzohydrazide (PubChem CID 58433514) has the molecular formula C20H19ClFN3O4 and a molecular weight of 419.84 g/mol. Its IUPAC name is N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluoro-4-hydroxybenzohydrazide.

Molecular Properties

Compound NameN'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluoro-4-hydroxybenzohydrazide
PubChem CID58433514
Molecular FormulaC20H19ClFN3O4
Molecular Weight419.84 g/mol
Exact Mass419.10
IUPAC NameN'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluoro-4-hydroxybenzohydrazide
SMILES[C-]#[N+]c1ccc(C[C@@H](C(=O)NNC(=O)c2ccc(O)c(F)c2)[C@H](C)O)c(C)c1Cl
InChIInChI=1S/C20H19ClFN3O4/c1-10-12(4-6-16(23-3)18(10)21)8-14(11(2)26)20(29)25-24-19(28)13-5-7-17(27)15(22)9-13/h4-7,9,11,14,26-27H,8H2,1-2H3,(H,24,28)(H,25,29)/t11-,14+/m0/s1
InChIKeyXOHQLECRSBRMEM-SMDDNHRTSA-N
XLogP3.04
TPSA103.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.84
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluorobenzohydrazide
CID 58433719
N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-4-iodobenzohydrazide
CID 58433733
(2R,3R)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide
CID 58433633
(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-chlorophenyl)-2-oxoethyl]-3-hydroxybutanamide
CID 58433695
(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid
CID 58433526
2-amino-1-(4-fluoro-3-hydroxyphenyl)ethanone;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-N-[2-(4-fluoro-3-hydroxyphenyl)-2-oxoethyl]-3-hydroxybutanamide;(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoic acid;1-hydroxybenzotriazole
CID 159796867
(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
4-chlorobenzohydrazide;4-chloro-N'-[(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide;(2R,3R)-2-(3-chloro-4-isocyano-2-methylanilino)-3-hydroxybutanoic acid;molecular hydrogen
CID 160502341
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide
CID 67006463
4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-isocyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide;N-[(1R,2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[4-[tert-butyl(dimethyl)silyl]oxy-3-fluorophenyl]-1,3,4-oxadiazol-2-yl]propyl]-3-chloro-4-isocyano-2-methylaniline;methane
CID 157287912
(2R,3S)-2-[(3-chloro-4-isocyanophenyl)methyl]-3-hydroxy-N-phenacylbutanamide
CID 58433677
2-chloro-1-(3-fluoro-4-hydroxyphenyl)propan-1-one
CID 45080970

Frequently Asked Questions

What is the IUPAC name of N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluoro-4-hydroxybenzohydrazide?
The IUPAC name of N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluoro-4-hydroxybenzohydrazide (CID 58433514) is N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluoro-4-hydroxybenzohydrazide.
What is the SMILES notation for N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluoro-4-hydroxybenzohydrazide?
The canonical SMILES for N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluoro-4-hydroxybenzohydrazide is [C-]#[N+]c1ccc(C[C@@H](C(=O)NNC(=O)c2ccc(O)c(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-fluoro-4-hydroxybenzohydrazide?
The InChIKey is XOHQLECRSBRMEM-SMDDNHRTSA-N. The full InChI is InChI=1S/C20H19ClFN3O4/c1-10-12(4-6-16(23-3)18(10)21)8-14(11(2)26)20(29)25-24-19(28)13-5-7-17(27)15(22)9-13/h4-7,9,11,14,26-27H,8H2,1-2H3,(H,24,28)(H,25,29)/t11-,14+/m0/s1.
What are the key properties of N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluoro-4-hydroxybenzohydrazide?
N'-[(2R,3S)-2-[(3-chloro-4-isocyano-2-methylphenyl)methyl]-3-hydroxybutanoyl]-3-fluoro-4-hydroxybenzohydrazide has a molecular weight of 419.84 g/mol, XLogP of 3.04, 5 rotatable bonds, 4 hydrogen bond donors, and 4 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-fluoro-4-hydroxybenzohydrazide is sourced from PubChem (CID 58433514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).