[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C13H10ClF3N2O5 — CID 2433052

IUPAC[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H10ClF3N2O5/c14-8-3-7(13(15,16)17)4-18-11(8)19-10(20)6-24-12(21)9-5-22-1-2-23-9/h3-5H,1-2,6H2,(H,18,19,20)
InChIKeyFCCPWRMCEXEZTF-UHFFFAOYSA-N
MW366.68 g/mol
LogP2.12
Rot. Bonds4

About [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 2433052) has the molecular formula C13H10ClF3N2O5 and a molecular weight of 366.68 g/mol. Its IUPAC name is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID2433052
Molecular FormulaC13H10ClF3N2O5
Molecular Weight366.68 g/mol
Exact Mass366.02
IUPAC Name[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(COC(=O)C1=COCCO1)Nc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H10ClF3N2O5/c14-8-3-7(13(15,16)17)4-18-11(8)19-10(20)6-24-12(21)9-5-22-1-2-23-9/h3-5H,1-2,6H2,(H,18,19,20)
InChIKeyFCCPWRMCEXEZTF-UHFFFAOYSA-N
XLogP2.12
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.68
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 2433052) is [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(COC(=O)C1=COCCO1)Nc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is FCCPWRMCEXEZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N2O5/c14-8-3-7(13(15,16)17)4-18-11(8)19-10(20)6-24-12(21)9-5-22-1-2-23-9/h3-5H,1-2,6H2,(H,18,19,20).
What are the key properties of [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 366.68 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 2433052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).