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

C16H16Cl3N3O3 — CID 16509047

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCC(OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C16H16Cl3N3O3/c1-9(14(23)22-16(8-20)5-3-2-4-6-16)25-15(24)13-12(19)11(18)10(17)7-21-13/h7,9H,2-6H2,1H3,(H,22,23)
InChIKeyPYLWQCCKFXDRRL-UHFFFAOYSA-N
MW404.68 g/mol
LogP3.93
Rot. Bonds4

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

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 16509047) has the molecular formula C16H16Cl3N3O3 and a molecular weight of 404.68 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID16509047
Molecular FormulaC16H16Cl3N3O3
Molecular Weight404.68 g/mol
Exact Mass403.03
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCC(OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C16H16Cl3N3O3/c1-9(14(23)22-16(8-20)5-3-2-4-6-16)25-15(24)13-12(19)11(18)10(17)7-21-13/h7,9H,2-6H2,1H3,(H,22,23)
InChIKeyPYLWQCCKFXDRRL-UHFFFAOYSA-N
XLogP3.93
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.68
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[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-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
CID 24980813
[2-(Cycloheptylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4269366
[2-[(1-Cyanocyclohexyl)amino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 7633792
[1-[(1,5-Dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
CID 16508957
1-[(2-Methylcyclohexyl)carbamoyl]ethyl 3,6-dichloropyridine-2-carboxylate
CID 25162540
[2-(Benzylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2122573
[2-(Benzylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2484977
(2-Benzamido-2-oxoethyl) 3,4,5-trichloropyridine-2-carboxylate
CID 7351715
[2-Oxo-2-(2-phenylethylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 7649265
[(1-Cyanocyclohexyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24982450

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate (CID 16509047) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate is CC(OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is PYLWQCCKFXDRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3N3O3/c1-9(14(23)22-16(8-20)5-3-2-4-6-16)25-15(24)13-12(19)11(18)10(17)7-21-13/h7,9H,2-6H2,1H3,(H,22,23).
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 404.68 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 16509047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).