methyl 2-acetamido-2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoropropanoate

C11H11BrF3N3O3 — CID 540880

IUPACmethyl 2-acetamido-2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(NC(C)=O)(Nc1ccc(Br)cn1)C(F)(F)F
InChIInChI=1S/C11H11BrF3N3O3/c1-6(19)17-10(9(20)21-2,11(13,14)15)18-8-4-3-7(12)5-16-8/h3-5H,1-2H3,(H,16,18)(H,17,19)
InChIKeyACTCWGQGGHXOAJ-UHFFFAOYSA-N
MW370.13 g/mol
LogP1.82
Rot. Bonds4

About methyl 2-acetamido-2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoropropanoate

methyl 2-acetamido-2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoropropanoate (PubChem CID 540880) has the molecular formula C11H11BrF3N3O3 and a molecular weight of 370.13 g/mol. Its IUPAC name is methyl 2-acetamido-2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoropropanoate
PubChem CID540880
Molecular FormulaC11H11BrF3N3O3
Molecular Weight370.13 g/mol
Exact Mass368.99
IUPAC Namemethyl 2-acetamido-2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoropropanoate
SMILESCOC(=O)C(NC(C)=O)(Nc1ccc(Br)cn1)C(F)(F)F
InChIInChI=1S/C11H11BrF3N3O3/c1-6(19)17-10(9(20)21-2,11(13,14)15)18-8-4-3-7(12)5-16-8/h3-5H,1-2H3,(H,16,18)(H,17,19)
InChIKeyACTCWGQGGHXOAJ-UHFFFAOYSA-N
XLogP1.82
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.13
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoropropanoate?
The IUPAC name of methyl 2-acetamido-2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoropropanoate (CID 540880) is methyl 2-acetamido-2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoropropanoate.
What is the SMILES notation for methyl 2-acetamido-2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoropropanoate?
The canonical SMILES for methyl 2-acetamido-2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoropropanoate is COC(=O)C(NC(C)=O)(Nc1ccc(Br)cn1)C(F)(F)F.
What is the InChIKey of methyl 2-acetamido-2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoropropanoate?
The InChIKey is ACTCWGQGGHXOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3N3O3/c1-6(19)17-10(9(20)21-2,11(13,14)15)18-8-4-3-7(12)5-16-8/h3-5H,1-2H3,(H,16,18)(H,17,19).
What are the key properties of methyl 2-acetamido-2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoropropanoate?
methyl 2-acetamido-2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoropropanoate has a molecular weight of 370.13 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-2-[(5-bromo-2-pyridinyl)amino]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 540880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).