[5-hydroxy-6-methyl-4-[(E)-[[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]hydrazinylidene]methyl]-3-pyridinyl]methyl phosphate

C18H16F3N4O7P-2 — CID 135942108

IUPAC[5-hydroxy-6-methyl-4-[(E)-[[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]hydrazinylidene]methyl]-3-pyridinyl]methyl phosphate
SMILESCc1ncc(COP(=O)([O-])[O-])c(/C=N/NC(=O)CNC(=O)c2ccccc2C(F)(F)F)c1O
InChIInChI=1S/C18H18F3N4O7P/c1-10-16(27)13(11(6-22-10)9-32-33(29,30)31)7-24-25-15(26)8-23-17(28)12-4-2-3-5-14(12)18(19,20)21/h2-7,27H,8-9H2,1H3,(H,23,28)(H,25,26)(H2,29,30,31)/p-2/b24-7+
InChIKeyMCLYFEQPXXDFPI-HCBMXOAHSA-L
MW488.32 g/mol
LogP0.34
Rot. Bonds8

About [5-hydroxy-6-methyl-4-[(E)-[[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]hydrazinylidene]methyl]-3-pyridinyl]methyl phosphate

[5-hydroxy-6-methyl-4-[(E)-[[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]hydrazinylidene]methyl]-3-pyridinyl]methyl phosphate (PubChem CID 135942108) has the molecular formula C18H16F3N4O7P-2 and a molecular weight of 488.32 g/mol. Its IUPAC name is [5-hydroxy-6-methyl-4-[(E)-[[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]hydrazinylidene]methyl]-3-pyridinyl]methyl phosphate.

Molecular Properties

Compound Name[5-hydroxy-6-methyl-4-[(E)-[[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]hydrazinylidene]methyl]-3-pyridinyl]methyl phosphate
PubChem CID135942108
Molecular FormulaC18H16F3N4O7P-2
Molecular Weight488.32 g/mol
Exact Mass488.07
IUPAC Name[5-hydroxy-6-methyl-4-[(E)-[[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]hydrazinylidene]methyl]-3-pyridinyl]methyl phosphate
SMILESCc1ncc(COP(=O)([O-])[O-])c(/C=N/NC(=O)CNC(=O)c2ccccc2C(F)(F)F)c1O
InChIInChI=1S/C18H18F3N4O7P/c1-10-16(27)13(11(6-22-10)9-32-33(29,30)31)7-24-25-15(26)8-23-17(28)12-4-2-3-5-14(12)18(19,20)21/h2-7,27H,8-9H2,1H3,(H,23,28)(H,25,26)(H2,29,30,31)/p-2/b24-7+
InChIKeyMCLYFEQPXXDFPI-HCBMXOAHSA-L
XLogP0.34
TPSA176.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-6-methyl-4-[(E)-[[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]hydrazinylidene]methyl]-3-pyridinyl]methyl phosphate?
The IUPAC name of [5-hydroxy-6-methyl-4-[(E)-[[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]hydrazinylidene]methyl]-3-pyridinyl]methyl phosphate (CID 135942108) is [5-hydroxy-6-methyl-4-[(E)-[[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]hydrazinylidene]methyl]-3-pyridinyl]methyl phosphate.
What is the SMILES notation for [5-hydroxy-6-methyl-4-[(E)-[[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]hydrazinylidene]methyl]-3-pyridinyl]methyl phosphate?
The canonical SMILES for [5-hydroxy-6-methyl-4-[(E)-[[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]hydrazinylidene]methyl]-3-pyridinyl]methyl phosphate is Cc1ncc(COP(=O)([O-])[O-])c(/C=N/NC(=O)CNC(=O)c2ccccc2C(F)(F)F)c1O.
What is the InChIKey of [5-hydroxy-6-methyl-4-[(E)-[[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]hydrazinylidene]methyl]-3-pyridinyl]methyl phosphate?
The InChIKey is MCLYFEQPXXDFPI-HCBMXOAHSA-L. The full InChI is InChI=1S/C18H18F3N4O7P/c1-10-16(27)13(11(6-22-10)9-32-33(29,30)31)7-24-25-15(26)8-23-17(28)12-4-2-3-5-14(12)18(19,20)21/h2-7,27H,8-9H2,1H3,(H,23,28)(H,25,26)(H2,29,30,31)/p-2/b24-7+.
What are the key properties of [5-hydroxy-6-methyl-4-[(E)-[[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]hydrazinylidene]methyl]-3-pyridinyl]methyl phosphate?
[5-hydroxy-6-methyl-4-[(E)-[[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]hydrazinylidene]methyl]-3-pyridinyl]methyl phosphate has a molecular weight of 488.32 g/mol, XLogP of 0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-6-methyl-4-[(E)-[[2-[[2-(trifluoromethyl)benzoyl]amino]acetyl]hydrazinylidene]methyl]-3-pyridinyl]methyl phosphate is sourced from PubChem (CID 135942108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).