[2-(benzylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C16H12Cl3N3O4 — CID 2122573

IUPAC[2-(benzylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC(=O)NCc1ccccc1
InChIInChI=1S/C16H12Cl3N3O4/c17-10-7-20-14(13(19)12(10)18)15(24)26-8-11(23)22-16(25)21-6-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H2,21,22,23,25)
InChIKeyBVRKCVSCQCAJQQ-UHFFFAOYSA-N
MW416.65 g/mol
LogP3.22
Rot. Bonds5

About [2-(benzylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-(benzylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 2122573) has the molecular formula C16H12Cl3N3O4 and a molecular weight of 416.65 g/mol. Its IUPAC name is [2-(benzylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(benzylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID2122573
Molecular FormulaC16H12Cl3N3O4
Molecular Weight416.65 g/mol
Exact Mass414.99
IUPAC Name[2-(benzylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC(=O)NCc1ccccc1
InChIInChI=1S/C16H12Cl3N3O4/c17-10-7-20-14(13(19)12(10)18)15(24)26-8-11(23)22-16(25)21-6-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H2,21,22,23,25)
InChIKeyBVRKCVSCQCAJQQ-UHFFFAOYSA-N
XLogP3.22
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.65
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-Benzamido-2-oxoethyl) pyridine-2-carboxylate
CID 7477399
Pyridine-2-carboxylic acid benzylcarbamoyl-methyl ester
CID 2351947
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2429771
{[(4-Chlorophenyl)methyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2485125
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2494573
[(1-Cyanocyclohexyl)carbamoyl]methyl 3,4,5-trichloropyridine-2-carboxylate
CID 7351747
1-[(1-Cyanocyclohexyl)carbamoyl]ethyl 3,4,5-trichloropyridine-2-carboxylate
CID 16509047
[(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methylpropyl)carbamoyl]methyl 5,6-dichloropyridine-3-carboxylate
CID 24687534
[(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methoxyethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979767
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
CID 24980813
[2-(Benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 4855153
[2-[2-(4-Chlorophenyl)ethylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2624513

Frequently Asked Questions

What is the IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-(benzylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 2122573) is [2-(benzylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(benzylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-(benzylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is O=C(COC(=O)c1ncc(Cl)c(Cl)c1Cl)NC(=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is BVRKCVSCQCAJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl3N3O4/c17-10-7-20-14(13(19)12(10)18)15(24)26-8-11(23)22-16(25)21-6-9-4-2-1-3-5-9/h1-5,7H,6,8H2,(H2,21,22,23,25).
What are the key properties of [2-(benzylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-(benzylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 416.65 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 2122573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).