N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide

C19H17ClF2N4O3 — CID 67006463

IUPACN'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide
SMILESCc1c(N[C@@H](C(=O)NNC(=O)c2ccc(F)c(F)c2)[C@@H](C)O)ccc(C#N)c1Cl
InChIInChI=1S/C19H17ClF2N4O3/c1-9-15(6-4-12(8-23)16(9)20)24-17(10(2)27)19(29)26-25-18(28)11-3-5-13(21)14(22)7-11/h3-7,10,17,24,27H,1-2H3,(H,25,28)(H,26,29)/t10-,17-/m1/s1
InChIKeyMICKIGCRXPKBIM-BMLIUANNSA-N
MW422.82 g/mol
LogP2.42
Rot. Bonds5

About N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide

N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide (PubChem CID 67006463) has the molecular formula C19H17ClF2N4O3 and a molecular weight of 422.82 g/mol. Its IUPAC name is N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide.

Molecular Properties

Compound NameN'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide
PubChem CID67006463
Molecular FormulaC19H17ClF2N4O3
Molecular Weight422.82 g/mol
Exact Mass422.10
IUPAC NameN'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide
SMILESCc1c(N[C@@H](C(=O)NNC(=O)c2ccc(F)c(F)c2)[C@@H](C)O)ccc(C#N)c1Cl
InChIInChI=1S/C19H17ClF2N4O3/c1-9-15(6-4-12(8-23)16(9)20)24-17(10(2)27)19(29)26-25-18(28)11-3-5-13(21)14(22)7-11/h3-7,10,17,24,27H,1-2H3,(H,25,28)(H,26,29)/t10-,17-/m1/s1
InChIKeyMICKIGCRXPKBIM-BMLIUANNSA-N
XLogP2.42
TPSA114.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.82
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide with MolForge

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Related Compounds

3-chloro-N'-[(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 67006524
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-cyanobenzohydrazide
CID 67006999
N'-[(3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-nitrosobenzohydrazide
CID 88908450
N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3-methoxybenzohydrazide
CID 77165951
4-[tert-butyl(dimethyl)silyl]oxy-N'-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]-3-fluorobenzohydrazide
CID 67005983
N'-[(2R,3S)-2-(4-cyano-3-iodo-2-methylanilino)-3-hydroxybutanoyl]-4-hydroxybenzohydrazide
CID 70671866
N'-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxypropanoyl]-4-cyanobenzohydrazide
CID 67006268
N'-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-cyano-2-methylanilino)butanoyl]benzohydrazide
CID 67005989
4-cyano-N'-[(2R,3R)-2-(4-cyano-3-methylanilino)-3-hydroxybutanoyl]benzohydrazide
CID 70671853
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-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-methylsulfonylbenzohydrazide
CID 77166003
N-[2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-4-[(4-methoxyphenyl)methoxy]benzohydrazide
CID 91208225

Frequently Asked Questions

What is the IUPAC name of N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide?
The IUPAC name of N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide (CID 67006463) is N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide.
What is the SMILES notation for N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide?
The canonical SMILES for N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide is Cc1c(N[C@@H](C(=O)NNC(=O)c2ccc(F)c(F)c2)[C@@H](C)O)ccc(C#N)c1Cl.
What is the InChIKey of N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide?
The InChIKey is MICKIGCRXPKBIM-BMLIUANNSA-N. The full InChI is InChI=1S/C19H17ClF2N4O3/c1-9-15(6-4-12(8-23)16(9)20)24-17(10(2)27)19(29)26-25-18(28)11-3-5-13(21)14(22)7-11/h3-7,10,17,24,27H,1-2H3,(H,25,28)(H,26,29)/t10-,17-/m1/s1.
What are the key properties of N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide?
N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide has a molecular weight of 422.82 g/mol, XLogP of 2.42, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R,3R)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoyl]-3,4-difluorobenzohydrazide is sourced from PubChem (CID 67006463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).