methyl 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoate

C20H19Cl2F3N2O4 — CID 46939948

IUPACmethyl 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C(C)C(O)(c2ccnc(Cl)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H19Cl2F3N2O4/c1-11(19(30,20(23,24)25)13-5-7-26-16(22)10-13)14-4-3-12(9-15(14)21)18(29)27-8-6-17(28)31-2/h3-5,7,9-11,30H,6,8H2,1-2H3,(H,27,29)
InChIKeyPPONUPUQNCEYDT-UHFFFAOYSA-N
MW479.28 g/mol
LogP4.23
Rot. Bonds7

About methyl 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoate

methyl 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoate (PubChem CID 46939948) has the molecular formula C20H19Cl2F3N2O4 and a molecular weight of 479.28 g/mol. Its IUPAC name is methyl 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoate
PubChem CID46939948
Molecular FormulaC20H19Cl2F3N2O4
Molecular Weight479.28 g/mol
Exact Mass478.07
IUPAC Namemethyl 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(C(C)C(O)(c2ccnc(Cl)c2)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H19Cl2F3N2O4/c1-11(19(30,20(23,24)25)13-5-7-26-16(22)10-13)14-4-3-12(9-15(14)21)18(29)27-8-6-17(28)31-2/h3-5,7,9-11,30H,6,8H2,1-2H3,(H,27,29)
InChIKeyPPONUPUQNCEYDT-UHFFFAOYSA-N
XLogP4.23
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.28
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoate (CID 46939948) is methyl 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(C(C)C(O)(c2ccnc(Cl)c2)C(F)(F)F)c(Cl)c1.
What is the InChIKey of methyl 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoate?
The InChIKey is PPONUPUQNCEYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2F3N2O4/c1-11(19(30,20(23,24)25)13-5-7-26-16(22)10-13)14-4-3-12(9-15(14)21)18(29)27-8-6-17(28)31-2/h3-5,7,9-11,30H,6,8H2,1-2H3,(H,27,29).
What are the key properties of methyl 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoate?
methyl 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoate has a molecular weight of 479.28 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 46939948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).