[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] anthracene-9-carboxylate

C23H14ClF3N2O3 — CID 2385598

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] anthracene-9-carboxylate
SMILESO=C(COC(=O)c1c2ccccc2cc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C23H14ClF3N2O3/c24-18-10-15(23(25,26)27)11-28-21(18)29-19(30)12-32-22(31)20-16-7-3-1-5-13(16)9-14-6-2-4-8-17(14)20/h1-11H,12H2,(H,28,29,30)
InChIKeyVXYMRKYTZIUXAG-UHFFFAOYSA-N
MW458.82 g/mol
LogP5.86
Rot. Bonds4

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] anthracene-9-carboxylate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] anthracene-9-carboxylate (PubChem CID 2385598) has the molecular formula C23H14ClF3N2O3 and a molecular weight of 458.82 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] anthracene-9-carboxylate
PubChem CID2385598
Molecular FormulaC23H14ClF3N2O3
Molecular Weight458.82 g/mol
Exact Mass458.06
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] anthracene-9-carboxylate
SMILESO=C(COC(=O)c1c2ccccc2cc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C23H14ClF3N2O3/c24-18-10-15(23(25,26)27)11-28-21(18)29-19(30)12-32-22(31)20-16-7-3-1-5-13(16)9-14-6-2-4-8-17(14)20/h1-11H,12H2,(H,28,29,30)
InChIKeyVXYMRKYTZIUXAG-UHFFFAOYSA-N
XLogP5.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.82
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 2554738
{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]carbamoyl}methyl naphthalene-2-carboxylate
CID 4143285
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate
CID 2520095
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 2388151
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] benzoate
CID 2493718
methyl 4-[(E)-3-[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 6212234
{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]carbamoyl}methyl naphthalene-1-carboxylate
CID 2385596
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 2497169
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 2372963
[2-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-2-oxoethyl] 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 2443232
2-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino}-1-(cyanomethyl)ethyl 3-(trifluoromethyl)benzenecarboxylate
CID 3777954
[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] benzoate
CID 2642130

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] anthracene-9-carboxylate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] anthracene-9-carboxylate (CID 2385598) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] anthracene-9-carboxylate is O=C(COC(=O)c1c2ccccc2cc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] anthracene-9-carboxylate?
The InChIKey is VXYMRKYTZIUXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF3N2O3/c24-18-10-15(23(25,26)27)11-28-21(18)29-19(30)12-32-22(31)20-16-7-3-1-5-13(16)9-14-6-2-4-8-17(14)20/h1-11H,12H2,(H,28,29,30).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] anthracene-9-carboxylate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] anthracene-9-carboxylate has a molecular weight of 458.82 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] anthracene-9-carboxylate is sourced from PubChem (CID 2385598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).