methyl 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate

C17H15ClF3N3O4 — CID 170314797

IUPACmethyl 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate
SMILESCOC(=O)C(C)n1cc(C(F)(F)F)cc(NC(=O)c2ccc(N)c(Cl)c2)c1=O
InChIInChI=1S/C17H15ClF3N3O4/c1-8(16(27)28-2)24-7-10(17(19,20)21)6-13(15(24)26)23-14(25)9-3-4-12(22)11(18)5-9/h3-8H,22H2,1-2H3,(H,23,25)
InChIKeyMIOPAEVTYSZNOT-UHFFFAOYSA-N
MW417.77 g/mol
LogP3.09
Rot. Bonds4

About methyl 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate

methyl 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate (PubChem CID 170314797) has the molecular formula C17H15ClF3N3O4 and a molecular weight of 417.77 g/mol. Its IUPAC name is methyl 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate
PubChem CID170314797
Molecular FormulaC17H15ClF3N3O4
Molecular Weight417.77 g/mol
Exact Mass417.07
IUPAC Namemethyl 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate
SMILESCOC(=O)C(C)n1cc(C(F)(F)F)cc(NC(=O)c2ccc(N)c(Cl)c2)c1=O
InChIInChI=1S/C17H15ClF3N3O4/c1-8(16(27)28-2)24-7-10(17(19,20)21)6-13(15(24)26)23-14(25)9-3-4-12(22)11(18)5-9/h3-8H,22H2,1-2H3,(H,23,25)
InChIKeyMIOPAEVTYSZNOT-UHFFFAOYSA-N
XLogP3.09
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.77
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate?
The IUPAC name of methyl 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate (CID 170314797) is methyl 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate.
What is the SMILES notation for methyl 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate?
The canonical SMILES for methyl 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate is COC(=O)C(C)n1cc(C(F)(F)F)cc(NC(=O)c2ccc(N)c(Cl)c2)c1=O.
What is the InChIKey of methyl 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate?
The InChIKey is MIOPAEVTYSZNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O4/c1-8(16(27)28-2)24-7-10(17(19,20)21)6-13(15(24)26)23-14(25)9-3-4-12(22)11(18)5-9/h3-8H,22H2,1-2H3,(H,23,25).
What are the key properties of methyl 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate?
methyl 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate has a molecular weight of 417.77 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-amino-3-chlorobenzoyl)amino]-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoate is sourced from PubChem (CID 170314797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).