ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3-methoxyphenyl)methylamino]-3-oxopropanoate

C19H18ClF3N2O4 — CID 3715060

IUPACethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3-methoxyphenyl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)NCc1cccc(OC)c1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H18ClF3N2O4/c1-3-29-18(27)15(16-14(20)8-12(10-24-16)19(21,22)23)17(26)25-9-11-5-4-6-13(7-11)28-2/h4-8,10,15H,3,9H2,1-2H3,(H,25,26)
InChIKeyCXDSUTPRHKIHHA-UHFFFAOYSA-N
MW430.81 g/mol
LogP3.73
Rot. Bonds7

About ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3-methoxyphenyl)methylamino]-3-oxopropanoate

ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3-methoxyphenyl)methylamino]-3-oxopropanoate (PubChem CID 3715060) has the molecular formula C19H18ClF3N2O4 and a molecular weight of 430.81 g/mol. Its IUPAC name is ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3-methoxyphenyl)methylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3-methoxyphenyl)methylamino]-3-oxopropanoate
PubChem CID3715060
Molecular FormulaC19H18ClF3N2O4
Molecular Weight430.81 g/mol
Exact Mass430.09
IUPAC Nameethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3-methoxyphenyl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)NCc1cccc(OC)c1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H18ClF3N2O4/c1-3-29-18(27)15(16-14(20)8-12(10-24-16)19(21,22)23)17(26)25-9-11-5-4-6-13(7-11)28-2/h4-8,10,15H,3,9H2,1-2H3,(H,25,26)
InChIKeyCXDSUTPRHKIHHA-UHFFFAOYSA-N
XLogP3.73
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.81
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3-methoxyphenyl)methylamino]-3-oxopropanoate?
The IUPAC name of ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3-methoxyphenyl)methylamino]-3-oxopropanoate (CID 3715060) is ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3-methoxyphenyl)methylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3-methoxyphenyl)methylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3-methoxyphenyl)methylamino]-3-oxopropanoate is CCOC(=O)C(C(=O)NCc1cccc(OC)c1)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3-methoxyphenyl)methylamino]-3-oxopropanoate?
The InChIKey is CXDSUTPRHKIHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O4/c1-3-29-18(27)15(16-14(20)8-12(10-24-16)19(21,22)23)17(26)25-9-11-5-4-6-13(7-11)28-2/h4-8,10,15H,3,9H2,1-2H3,(H,25,26).
What are the key properties of ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3-methoxyphenyl)methylamino]-3-oxopropanoate?
ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3-methoxyphenyl)methylamino]-3-oxopropanoate has a molecular weight of 430.81 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[(3-methoxyphenyl)methylamino]-3-oxopropanoate is sourced from PubChem (CID 3715060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).