[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate

C16H19Cl3N2O3 — CID 24980813

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCC(OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NC1CCCCC1C
InChIInChI=1S/C16H19Cl3N2O3/c1-8-5-3-4-6-11(8)21-15(22)9(2)24-16(23)14-13(19)12(18)10(17)7-20-14/h7-9,11H,3-6H2,1-2H3,(H,21,22)
InChIKeyHWBFZRFLNVYRDS-UHFFFAOYSA-N
MW393.70 g/mol
LogP4.28
Rot. Bonds4

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 24980813) has the molecular formula C16H19Cl3N2O3 and a molecular weight of 393.70 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID24980813
Molecular FormulaC16H19Cl3N2O3
Molecular Weight393.70 g/mol
Exact Mass392.05
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCC(OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NC1CCCCC1C
InChIInChI=1S/C16H19Cl3N2O3/c1-8-5-3-4-6-11(8)21-15(22)9(2)24-16(23)14-13(19)12(18)10(17)7-20-14/h7-9,11H,3-6H2,1-2H3,(H,21,22)
InChIKeyHWBFZRFLNVYRDS-UHFFFAOYSA-N
XLogP4.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.70
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate with MolForge

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Related Compounds

[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2429771
[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
[2-[2-(4-Chlorophenyl)ethylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2624513
[(1-Phenylethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 4658528
[(2-Phenylethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 2705791
Pyridine-2-carboxylic acid (2-methyl-cyclohexylcarbamoyl)-methyl ester
CID 3155683
(Benzylcarbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 2126077
(Benzylcarbamoyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 2482686
[2-(Cyclohexylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 4235394
[2-(Cycloheptylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4269366

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate (CID 24980813) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate is CC(OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NC1CCCCC1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is HWBFZRFLNVYRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl3N2O3/c1-8-5-3-4-6-11(8)21-15(22)9(2)24-16(23)14-13(19)12(18)10(17)7-20-14/h7-9,11H,3-6H2,1-2H3,(H,21,22).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 393.70 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 24980813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).