2-chloro-4,5-difluoro-N'-[1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethenyl]benzohydrazide

C21H21ClF3N3O — CID 5075268

IUPAC2-chloro-4,5-difluoro-N'-[1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethenyl]benzohydrazide
SMILESC=C(NNC(=O)c1cc(F)c(F)cc1Cl)c1cc(F)c(N2CCCCC2)cc1C
InChIInChI=1S/C21H21ClF3N3O/c1-12-8-20(28-6-4-3-5-7-28)19(25)9-14(12)13(2)26-27-21(29)15-10-17(23)18(24)11-16(15)22/h8-11,26H,2-7H2,1H3,(H,27,29)
InChIKeyCLSKRJWPVRYVBY-UHFFFAOYSA-N
MW423.87 g/mol
LogP4.96
Rot. Bonds5

About 2-chloro-4,5-difluoro-N'-[1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethenyl]benzohydrazide

2-chloro-4,5-difluoro-N'-[1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethenyl]benzohydrazide (PubChem CID 5075268) has the molecular formula C21H21ClF3N3O and a molecular weight of 423.87 g/mol. Its IUPAC name is 2-chloro-4,5-difluoro-N'-[1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethenyl]benzohydrazide.

Molecular Properties

Compound Name2-chloro-4,5-difluoro-N'-[1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethenyl]benzohydrazide
PubChem CID5075268
Molecular FormulaC21H21ClF3N3O
Molecular Weight423.87 g/mol
Exact Mass423.13
IUPAC Name2-chloro-4,5-difluoro-N'-[1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethenyl]benzohydrazide
SMILESC=C(NNC(=O)c1cc(F)c(F)cc1Cl)c1cc(F)c(N2CCCCC2)cc1C
InChIInChI=1S/C21H21ClF3N3O/c1-12-8-20(28-6-4-3-5-7-28)19(25)9-14(12)13(2)26-27-21(29)15-10-17(23)18(24)11-16(15)22/h8-11,26H,2-7H2,1H3,(H,27,29)
InChIKeyCLSKRJWPVRYVBY-UHFFFAOYSA-N
XLogP4.96
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-difluoro-N'-[1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethenyl]benzohydrazide?
The IUPAC name of 2-chloro-4,5-difluoro-N'-[1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethenyl]benzohydrazide (CID 5075268) is 2-chloro-4,5-difluoro-N'-[1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethenyl]benzohydrazide.
What is the SMILES notation for 2-chloro-4,5-difluoro-N'-[1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethenyl]benzohydrazide?
The canonical SMILES for 2-chloro-4,5-difluoro-N'-[1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethenyl]benzohydrazide is C=C(NNC(=O)c1cc(F)c(F)cc1Cl)c1cc(F)c(N2CCCCC2)cc1C.
What is the InChIKey of 2-chloro-4,5-difluoro-N'-[1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethenyl]benzohydrazide?
The InChIKey is CLSKRJWPVRYVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O/c1-12-8-20(28-6-4-3-5-7-28)19(25)9-14(12)13(2)26-27-21(29)15-10-17(23)18(24)11-16(15)22/h8-11,26H,2-7H2,1H3,(H,27,29).
What are the key properties of 2-chloro-4,5-difluoro-N'-[1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethenyl]benzohydrazide?
2-chloro-4,5-difluoro-N'-[1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethenyl]benzohydrazide has a molecular weight of 423.87 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-difluoro-N'-[1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethenyl]benzohydrazide is sourced from PubChem (CID 5075268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).