[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3,4,5-trichloropyridine-2-carboxylate

C19H17Cl3N2O3 — CID 16509040

IUPAC[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCC(OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C19H17Cl3N2O3/c1-10(27-19(26)17-16(22)15(21)13(20)9-23-17)18(25)24-14-8-4-6-11-5-2-3-7-12(11)14/h2-3,5,7,9-10,14H,4,6,8H2,1H3,(H,24,25)
InChIKeyUEWDDXCBQCCPTK-UHFFFAOYSA-N
MW427.72 g/mol
LogP4.78
Rot. Bonds4

About [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3,4,5-trichloropyridine-2-carboxylate

[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 16509040) has the molecular formula C19H17Cl3N2O3 and a molecular weight of 427.72 g/mol. Its IUPAC name is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID16509040
Molecular FormulaC19H17Cl3N2O3
Molecular Weight427.72 g/mol
Exact Mass426.03
IUPAC Name[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCC(OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NC1CCCc2ccccc21
InChIInChI=1S/C19H17Cl3N2O3/c1-10(27-19(26)17-16(22)15(21)13(20)9-23-17)18(25)24-14-8-4-6-11-5-2-3-7-12(11)14/h2-3,5,7,9-10,14H,4,6,8H2,1H3,(H,24,25)
InChIKeyUEWDDXCBQCCPTK-UHFFFAOYSA-N
XLogP4.78
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.72
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chlorobenzoate
CID 7477050
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 6-chloropyridine-3-carboxylate
CID 42900709
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 3,5-dichlorobenzoate
CID 7724282
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7504143
[(2S)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-hydroxybenzoate
CID 7777208
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-methylsulfanylbenzoate
CID 8507797
[(2R)-1-oxo-1-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] quinoxaline-6-carboxylate
CID 7677000
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-bromobenzoate
CID 7478045
[(2R)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486625
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509829
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727064
[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7210775

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3,4,5-trichloropyridine-2-carboxylate (CID 16509040) is [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3,4,5-trichloropyridine-2-carboxylate is CC(OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NC1CCCc2ccccc21.
What is the InChIKey of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is UEWDDXCBQCCPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N2O3/c1-10(27-19(26)17-16(22)15(21)13(20)9-23-17)18(25)24-14-8-4-6-11-5-2-3-7-12(11)14/h2-3,5,7,9-10,14H,4,6,8H2,1H3,(H,24,25).
What are the key properties of [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3,4,5-trichloropyridine-2-carboxylate?
[1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 427.72 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propan-2-yl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 16509040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).