2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one

C21H25ClF3N2O6P — CID 54288670

IUPAC2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one
SMILESCCOP(=O)(OCC)C(C)(N)C(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C21H25ClF3N2O6P/c1-5-30-34(29,31-6-2)20(4,26)18(28)13(3)32-15-7-9-16(10-8-15)33-19-17(22)11-14(12-27-19)21(23,24)25/h7-13H,5-6,26H2,1-4H3
InChIKeyRVYQJZPGOCEQRV-UHFFFAOYSA-N
MW524.86 g/mol
LogP5.82
Rot. Bonds11

About 2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one

2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one (PubChem CID 54288670) has the molecular formula C21H25ClF3N2O6P and a molecular weight of 524.86 g/mol. Its IUPAC name is 2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one.

Molecular Properties

Compound Name2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one
PubChem CID54288670
Molecular FormulaC21H25ClF3N2O6P
Molecular Weight524.86 g/mol
Exact Mass524.11
IUPAC Name2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one
SMILESCCOP(=O)(OCC)C(C)(N)C(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C21H25ClF3N2O6P/c1-5-30-34(29,31-6-2)20(4,26)18(28)13(3)32-15-7-9-16(10-8-15)33-19-17(22)11-14(12-27-19)21(23,24)25/h7-13H,5-6,26H2,1-4H3
InChIKeyRVYQJZPGOCEQRV-UHFFFAOYSA-N
XLogP5.82
TPSA109.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.86
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one?
The IUPAC name of 2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one (CID 54288670) is 2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one.
What is the SMILES notation for 2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one?
The canonical SMILES for 2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one is CCOP(=O)(OCC)C(C)(N)C(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one?
The InChIKey is RVYQJZPGOCEQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N2O6P/c1-5-30-34(29,31-6-2)20(4,26)18(28)13(3)32-15-7-9-16(10-8-15)33-19-17(22)11-14(12-27-19)21(23,24)25/h7-13H,5-6,26H2,1-4H3.
What are the key properties of 2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one?
2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one has a molecular weight of 524.86 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one is sourced from PubChem (CID 54288670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).