[acetyl(methyl)amino] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate

C18H16ClF3N2O5 — CID 13389072

IUPAC[acetyl(methyl)amino] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
SMILESCC(=O)N(C)OC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C18H16ClF3N2O5/c1-10(17(26)29-24(3)11(2)25)27-13-4-6-14(7-5-13)28-16-15(19)8-12(9-23-16)18(20,21)22/h4-10H,1-3H3
InChIKeyJEOQKFCUUVUXRD-UHFFFAOYSA-N
MW432.78 g/mol
LogP4.25
Rot. Bonds5

About [acetyl(methyl)amino] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate

[acetyl(methyl)amino] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (PubChem CID 13389072) has the molecular formula C18H16ClF3N2O5 and a molecular weight of 432.78 g/mol. Its IUPAC name is [acetyl(methyl)amino] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.

Molecular Properties

Compound Name[acetyl(methyl)amino] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
PubChem CID13389072
Molecular FormulaC18H16ClF3N2O5
Molecular Weight432.78 g/mol
Exact Mass432.07
IUPAC Name[acetyl(methyl)amino] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
SMILESCC(=O)N(C)OC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C18H16ClF3N2O5/c1-10(17(26)29-24(3)11(2)25)27-13-4-6-14(7-5-13)28-16-15(19)8-12(9-23-16)18(20,21)22/h4-10H,1-3H3
InChIKeyJEOQKFCUUVUXRD-UHFFFAOYSA-N
XLogP4.25
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.78
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [acetyl(methyl)amino] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The IUPAC name of [acetyl(methyl)amino] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate (CID 13389072) is [acetyl(methyl)amino] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate.
What is the SMILES notation for [acetyl(methyl)amino] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The canonical SMILES for [acetyl(methyl)amino] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is CC(=O)N(C)OC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of [acetyl(methyl)amino] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
The InChIKey is JEOQKFCUUVUXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O5/c1-10(17(26)29-24(3)11(2)25)27-13-4-6-14(7-5-13)28-16-15(19)8-12(9-23-16)18(20,21)22/h4-10H,1-3H3.
What are the key properties of [acetyl(methyl)amino] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate?
[acetyl(methyl)amino] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate has a molecular weight of 432.78 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyl(methyl)amino] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate is sourced from PubChem (CID 13389072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).