[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

C17H15Cl2FN2O3 — CID 55374009

IUPAC[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
SMILESCC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C17H15Cl2FN2O3/c1-10(25-17(24)15-13(18)6-7-14(19)21-15)16(23)22(2)9-11-4-3-5-12(20)8-11/h3-8,10H,9H2,1-2H3
InChIKeyVOJMLACXOLLZDZ-UHFFFAOYSA-N
MW385.22 g/mol
LogP3.73
Rot. Bonds5

About [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 55374009) has the molecular formula C17H15Cl2FN2O3 and a molecular weight of 385.22 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
PubChem CID55374009
Molecular FormulaC17H15Cl2FN2O3
Molecular Weight385.22 g/mol
Exact Mass384.04
IUPAC Name[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
SMILESCC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C17H15Cl2FN2O3/c1-10(25-17(24)15-13(18)6-7-14(19)21-15)16(23)22(2)9-11-4-3-5-12(20)8-11/h3-8,10H,9H2,1-2H3
InChIKeyVOJMLACXOLLZDZ-UHFFFAOYSA-N
XLogP3.73
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.22
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55373351
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 55374090
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8517600
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 8508513
2-ethoxy-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86985470
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-amino-4-ethylbenzoate
CID 95788331
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 55373200
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(dimethylsulfamoyl)benzoate
CID 46813893
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 46814083
[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
CID 55305197
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 46814706
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 46814437

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate (CID 55374009) is [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate is CC(OC(=O)c1nc(Cl)ccc1Cl)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is VOJMLACXOLLZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN2O3/c1-10(25-17(24)15-13(18)6-7-14(19)21-15)16(23)22(2)9-11-4-3-5-12(20)8-11/h3-8,10H,9H2,1-2H3.
What are the key properties of [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate?
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 385.22 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 55374009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).