4-[3-[fluoro(phosphanyl)methyl]phenyl]-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carbohydrazide

C20H20F4N3O2P — CID 168968732

IUPAC4-[3-[fluoro(phosphanyl)methyl]phenyl]-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carbohydrazide
SMILESCN1CCC(c2cccc(C(F)P)c2)C(C(=O)N(N)c2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C20H20F4N3O2P/c1-26-8-7-12(10-3-2-4-11(9-10)18(24)30)15(19(26)28)20(29)27(25)14-6-5-13(21)16(22)17(14)23/h2-6,9,12,15,18H,7-8,25,30H2,1H3
InChIKeyOUTGFFZSUPGGEC-UHFFFAOYSA-N
MW441.37 g/mol
LogP3.42
Rot. Bonds4

About 4-[3-[fluoro(phosphanyl)methyl]phenyl]-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carbohydrazide

4-[3-[fluoro(phosphanyl)methyl]phenyl]-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carbohydrazide (PubChem CID 168968732) has the molecular formula C20H20F4N3O2P and a molecular weight of 441.37 g/mol. Its IUPAC name is 4-[3-[fluoro(phosphanyl)methyl]phenyl]-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carbohydrazide.

Molecular Properties

Compound Name4-[3-[fluoro(phosphanyl)methyl]phenyl]-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carbohydrazide
PubChem CID168968732
Molecular FormulaC20H20F4N3O2P
Molecular Weight441.37 g/mol
Exact Mass441.12
IUPAC Name4-[3-[fluoro(phosphanyl)methyl]phenyl]-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carbohydrazide
SMILESCN1CCC(c2cccc(C(F)P)c2)C(C(=O)N(N)c2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C20H20F4N3O2P/c1-26-8-7-12(10-3-2-4-11(9-10)18(24)30)15(19(26)28)20(29)27(25)14-6-5-13(21)16(22)17(14)23/h2-6,9,12,15,18H,7-8,25,30H2,1H3
InChIKeyOUTGFFZSUPGGEC-UHFFFAOYSA-N
XLogP3.42
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 4-[3-[fluoro(phosphanyl)methyl]phenyl]-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carbohydrazide?
The IUPAC name of 4-[3-[fluoro(phosphanyl)methyl]phenyl]-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carbohydrazide (CID 168968732) is 4-[3-[fluoro(phosphanyl)methyl]phenyl]-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carbohydrazide.
What is the SMILES notation for 4-[3-[fluoro(phosphanyl)methyl]phenyl]-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carbohydrazide?
The canonical SMILES for 4-[3-[fluoro(phosphanyl)methyl]phenyl]-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carbohydrazide is CN1CCC(c2cccc(C(F)P)c2)C(C(=O)N(N)c2ccc(F)c(F)c2F)C1=O.
What is the InChIKey of 4-[3-[fluoro(phosphanyl)methyl]phenyl]-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carbohydrazide?
The InChIKey is OUTGFFZSUPGGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N3O2P/c1-26-8-7-12(10-3-2-4-11(9-10)18(24)30)15(19(26)28)20(29)27(25)14-6-5-13(21)16(22)17(14)23/h2-6,9,12,15,18H,7-8,25,30H2,1H3.
What are the key properties of 4-[3-[fluoro(phosphanyl)methyl]phenyl]-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carbohydrazide?
4-[3-[fluoro(phosphanyl)methyl]phenyl]-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carbohydrazide has a molecular weight of 441.37 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[fluoro(phosphanyl)methyl]phenyl]-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carbohydrazide is sourced from PubChem (CID 168968732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).