5-chloro-4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1H-quinoxaline-2,3-dione

C16H11Cl2F3N4O2 — CID 1475624

IUPAC5-chloro-4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2cccc(Cl)c2n(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O
InChIInChI=1S/C16H11Cl2F3N4O2/c17-9-2-1-3-11-12(9)25(15(27)14(26)24-11)5-4-22-13-10(18)6-8(7-23-13)16(19,20)21/h1-3,6-7H,4-5H2,(H,22,23)(H,24,26)
InChIKeyKFEMFJCWSUBSEN-UHFFFAOYSA-N
MW419.19 g/mol
LogP3.52
Rot. Bonds4

About 5-chloro-4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1H-quinoxaline-2,3-dione

5-chloro-4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1H-quinoxaline-2,3-dione (PubChem CID 1475624) has the molecular formula C16H11Cl2F3N4O2 and a molecular weight of 419.19 g/mol. Its IUPAC name is 5-chloro-4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name5-chloro-4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1H-quinoxaline-2,3-dione
PubChem CID1475624
Molecular FormulaC16H11Cl2F3N4O2
Molecular Weight419.19 g/mol
Exact Mass418.02
IUPAC Name5-chloro-4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1H-quinoxaline-2,3-dione
SMILESO=c1[nH]c2cccc(Cl)c2n(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O
InChIInChI=1S/C16H11Cl2F3N4O2/c17-9-2-1-3-11-12(9)25(15(27)14(26)24-11)5-4-22-13-10(18)6-8(7-23-13)16(19,20)21/h1-3,6-7H,4-5H2,(H,22,23)(H,24,26)
InChIKeyKFEMFJCWSUBSEN-UHFFFAOYSA-N
XLogP3.52
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.19
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1H-quinoxaline-2,3-dione?
The IUPAC name of 5-chloro-4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1H-quinoxaline-2,3-dione (CID 1475624) is 5-chloro-4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 5-chloro-4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1H-quinoxaline-2,3-dione?
The canonical SMILES for 5-chloro-4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1H-quinoxaline-2,3-dione is O=c1[nH]c2cccc(Cl)c2n(CCNc2ncc(C(F)(F)F)cc2Cl)c1=O.
What is the InChIKey of 5-chloro-4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1H-quinoxaline-2,3-dione?
The InChIKey is KFEMFJCWSUBSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N4O2/c17-9-2-1-3-11-12(9)25(15(27)14(26)24-11)5-4-22-13-10(18)6-8(7-23-13)16(19,20)21/h1-3,6-7H,4-5H2,(H,22,23)(H,24,26).
What are the key properties of 5-chloro-4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1H-quinoxaline-2,3-dione?
5-chloro-4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1H-quinoxaline-2,3-dione has a molecular weight of 419.19 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 1475624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).