ethyl 3-[6-chloro-5-fluoro-2-[4-(trifluoromethoxy)anilino]-3-pyridinyl]-3-oxopropanoate

C17H13ClF4N2O4 — CID 176913566

IUPACethyl 3-[6-chloro-5-fluoro-2-[4-(trifluoromethoxy)anilino]-3-pyridinyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H13ClF4N2O4/c1-2-27-14(26)8-13(25)11-7-12(19)15(18)24-16(11)23-9-3-5-10(6-4-9)28-17(20,21)22/h3-7H,2,8H2,1H3,(H,23,24)
InChIKeyAUVBGCDWKMMHNQ-UHFFFAOYSA-N
MW420.75 g/mol
LogP4.65
Rot. Bonds7

About ethyl 3-[6-chloro-5-fluoro-2-[4-(trifluoromethoxy)anilino]-3-pyridinyl]-3-oxopropanoate

ethyl 3-[6-chloro-5-fluoro-2-[4-(trifluoromethoxy)anilino]-3-pyridinyl]-3-oxopropanoate (PubChem CID 176913566) has the molecular formula C17H13ClF4N2O4 and a molecular weight of 420.75 g/mol. Its IUPAC name is ethyl 3-[6-chloro-5-fluoro-2-[4-(trifluoromethoxy)anilino]-3-pyridinyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[6-chloro-5-fluoro-2-[4-(trifluoromethoxy)anilino]-3-pyridinyl]-3-oxopropanoate
PubChem CID176913566
Molecular FormulaC17H13ClF4N2O4
Molecular Weight420.75 g/mol
Exact Mass420.05
IUPAC Nameethyl 3-[6-chloro-5-fluoro-2-[4-(trifluoromethoxy)anilino]-3-pyridinyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H13ClF4N2O4/c1-2-27-14(26)8-13(25)11-7-12(19)15(18)24-16(11)23-9-3-5-10(6-4-9)28-17(20,21)22/h3-7H,2,8H2,1H3,(H,23,24)
InChIKeyAUVBGCDWKMMHNQ-UHFFFAOYSA-N
XLogP4.65
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.75
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-chloro-5-fluoro-2-[4-(trifluoromethoxy)anilino]-3-pyridinyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[6-chloro-5-fluoro-2-[4-(trifluoromethoxy)anilino]-3-pyridinyl]-3-oxopropanoate (CID 176913566) is ethyl 3-[6-chloro-5-fluoro-2-[4-(trifluoromethoxy)anilino]-3-pyridinyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[6-chloro-5-fluoro-2-[4-(trifluoromethoxy)anilino]-3-pyridinyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[6-chloro-5-fluoro-2-[4-(trifluoromethoxy)anilino]-3-pyridinyl]-3-oxopropanoate is CCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 3-[6-chloro-5-fluoro-2-[4-(trifluoromethoxy)anilino]-3-pyridinyl]-3-oxopropanoate?
The InChIKey is AUVBGCDWKMMHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N2O4/c1-2-27-14(26)8-13(25)11-7-12(19)15(18)24-16(11)23-9-3-5-10(6-4-9)28-17(20,21)22/h3-7H,2,8H2,1H3,(H,23,24).
What are the key properties of ethyl 3-[6-chloro-5-fluoro-2-[4-(trifluoromethoxy)anilino]-3-pyridinyl]-3-oxopropanoate?
ethyl 3-[6-chloro-5-fluoro-2-[4-(trifluoromethoxy)anilino]-3-pyridinyl]-3-oxopropanoate has a molecular weight of 420.75 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-chloro-5-fluoro-2-[4-(trifluoromethoxy)anilino]-3-pyridinyl]-3-oxopropanoate is sourced from PubChem (CID 176913566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).