methyl 2-[6-chloro-4-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]-2-pyridinyl]acetate

C19H19ClF3N3O4 — CID 141458166

IUPACmethyl 2-[6-chloro-4-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(C(=O)NC(C)c2cnc(OCC(F)(F)F)c(C)c2)cc(Cl)n1
InChIInChI=1S/C19H19ClF3N3O4/c1-10-4-13(8-24-18(10)30-9-19(21,22)23)11(2)25-17(28)12-5-14(7-16(27)29-3)26-15(20)6-12/h4-6,8,11H,7,9H2,1-3H3,(H,25,28)
InChIKeyHPYMFBKVDHASTE-UHFFFAOYSA-N
MW445.83 g/mol
LogP3.59
Rot. Bonds7

About methyl 2-[6-chloro-4-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]-2-pyridinyl]acetate

methyl 2-[6-chloro-4-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]-2-pyridinyl]acetate (PubChem CID 141458166) has the molecular formula C19H19ClF3N3O4 and a molecular weight of 445.83 g/mol. Its IUPAC name is methyl 2-[6-chloro-4-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-4-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]-2-pyridinyl]acetate
PubChem CID141458166
Molecular FormulaC19H19ClF3N3O4
Molecular Weight445.83 g/mol
Exact Mass445.10
IUPAC Namemethyl 2-[6-chloro-4-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]-2-pyridinyl]acetate
SMILESCOC(=O)Cc1cc(C(=O)NC(C)c2cnc(OCC(F)(F)F)c(C)c2)cc(Cl)n1
InChIInChI=1S/C19H19ClF3N3O4/c1-10-4-13(8-24-18(10)30-9-19(21,22)23)11(2)25-17(28)12-5-14(7-16(27)29-3)26-15(20)6-12/h4-6,8,11H,7,9H2,1-3H3,(H,25,28)
InChIKeyHPYMFBKVDHASTE-UHFFFAOYSA-N
XLogP3.59
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.83
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[6-chloro-4-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]-2-pyridinyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-4-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[6-chloro-4-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]-2-pyridinyl]acetate (CID 141458166) is methyl 2-[6-chloro-4-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[6-chloro-4-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[6-chloro-4-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]-2-pyridinyl]acetate is COC(=O)Cc1cc(C(=O)NC(C)c2cnc(OCC(F)(F)F)c(C)c2)cc(Cl)n1.
What is the InChIKey of methyl 2-[6-chloro-4-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]-2-pyridinyl]acetate?
The InChIKey is HPYMFBKVDHASTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O4/c1-10-4-13(8-24-18(10)30-9-19(21,22)23)11(2)25-17(28)12-5-14(7-16(27)29-3)26-15(20)6-12/h4-6,8,11H,7,9H2,1-3H3,(H,25,28).
What are the key properties of methyl 2-[6-chloro-4-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]-2-pyridinyl]acetate?
methyl 2-[6-chloro-4-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]-2-pyridinyl]acetate has a molecular weight of 445.83 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-4-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethylcarbamoyl]-2-pyridinyl]acetate is sourced from PubChem (CID 141458166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).