2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide

C20H23ClF3N2O6P — CID 14030479

IUPAC2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide
SMILESCCOP(=O)(CNC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)OCC
InChIInChI=1S/C20H23ClF3N2O6P/c1-4-29-33(28,30-5-2)12-26-18(27)13(3)31-15-6-8-16(9-7-15)32-19-17(21)10-14(11-25-19)20(22,23)24/h6-11,13H,4-5,12H2,1-3H3,(H,26,27)
InChIKeyZAUCUMUHYKDMJD-UHFFFAOYSA-N
MW510.83 g/mol
LogP5.65
Rot. Bonds11

About 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide

2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide (PubChem CID 14030479) has the molecular formula C20H23ClF3N2O6P and a molecular weight of 510.83 g/mol. Its IUPAC name is 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide.

Molecular Properties

Compound Name2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide
PubChem CID14030479
Molecular FormulaC20H23ClF3N2O6P
Molecular Weight510.83 g/mol
Exact Mass510.09
IUPAC Name2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide
SMILESCCOP(=O)(CNC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)OCC
InChIInChI=1S/C20H23ClF3N2O6P/c1-4-29-33(28,30-5-2)12-26-18(27)13(3)31-15-6-8-16(9-7-15)32-19-17(21)10-14(11-25-19)20(22,23)24/h6-11,13H,4-5,12H2,1-3H3,(H,26,27)
InChIKeyZAUCUMUHYKDMJD-UHFFFAOYSA-N
XLogP5.65
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.83
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(diethoxyphosphorylmethyl)-2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide
CID 14030482
2-amino-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-2-diethoxyphosphorylpentan-3-one
CID 54288670
N-(butylcarbamoyl)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanamide
CID 12850187
(5R)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexane-2,4-dione
CID 54039823
trideuteriomethyl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 155817554
methoxymethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 67846451
3-chloro-2-(4-propan-2-yloxyphenoxy)-5-(trifluoromethyl)pyridine
CID 56627403
[2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoyl-methylamino]-methoxy-oxophosphanium
CID 67900245
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-[6-(ethylamino)-3-nitro-2-pyridinyl]propanamide
CID 141423405
diethoxyphosphorylmethyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 13325076
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 88743587
naphthalen-1-yl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 141479455

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide?
The IUPAC name of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide (CID 14030479) is 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide.
What is the SMILES notation for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide?
The canonical SMILES for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide is CCOP(=O)(CNC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)OCC.
What is the InChIKey of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide?
The InChIKey is ZAUCUMUHYKDMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N2O6P/c1-4-29-33(28,30-5-2)12-26-18(27)13(3)31-15-6-8-16(9-7-15)32-19-17(21)10-14(11-25-19)20(22,23)24/h6-11,13H,4-5,12H2,1-3H3,(H,26,27).
What are the key properties of 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide?
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide has a molecular weight of 510.83 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]-N-(diethoxyphosphorylmethyl)propanamide is sourced from PubChem (CID 14030479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).