3,6-dichloro-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]quinoxalin-2-one

C16H10Cl3F3N4O — CID 1471937

IUPAC3,6-dichloro-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]quinoxalin-2-one
SMILESO=c1c(Cl)nc2cc(Cl)ccc2n1CCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H10Cl3F3N4O/c17-9-1-2-12-11(6-9)25-13(19)15(27)26(12)4-3-23-14-10(18)5-8(7-24-14)16(20,21)22/h1-2,5-7H,3-4H2,(H,23,24)
InChIKeyIOARIYKAASODPP-UHFFFAOYSA-N
MW437.64 g/mol
LogP4.88
Rot. Bonds4

About 3,6-dichloro-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]quinoxalin-2-one

3,6-dichloro-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]quinoxalin-2-one (PubChem CID 1471937) has the molecular formula C16H10Cl3F3N4O and a molecular weight of 437.64 g/mol. Its IUPAC name is 3,6-dichloro-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]quinoxalin-2-one.

Molecular Properties

Compound Name3,6-dichloro-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]quinoxalin-2-one
PubChem CID1471937
Molecular FormulaC16H10Cl3F3N4O
Molecular Weight437.64 g/mol
Exact Mass435.99
IUPAC Name3,6-dichloro-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]quinoxalin-2-one
SMILESO=c1c(Cl)nc2cc(Cl)ccc2n1CCNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H10Cl3F3N4O/c17-9-1-2-12-11(6-9)25-13(19)15(27)26(12)4-3-23-14-10(18)5-8(7-24-14)16(20,21)22/h1-2,5-7H,3-4H2,(H,23,24)
InChIKeyIOARIYKAASODPP-UHFFFAOYSA-N
XLogP4.88
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.64
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]quinoxalin-2-one?
The IUPAC name of 3,6-dichloro-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]quinoxalin-2-one (CID 1471937) is 3,6-dichloro-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]quinoxalin-2-one.
What is the SMILES notation for 3,6-dichloro-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]quinoxalin-2-one?
The canonical SMILES for 3,6-dichloro-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]quinoxalin-2-one is O=c1c(Cl)nc2cc(Cl)ccc2n1CCNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3,6-dichloro-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]quinoxalin-2-one?
The InChIKey is IOARIYKAASODPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3F3N4O/c17-9-1-2-12-11(6-9)25-13(19)15(27)26(12)4-3-23-14-10(18)5-8(7-24-14)16(20,21)22/h1-2,5-7H,3-4H2,(H,23,24).
What are the key properties of 3,6-dichloro-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]quinoxalin-2-one?
3,6-dichloro-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]quinoxalin-2-one has a molecular weight of 437.64 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-1-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]quinoxalin-2-one is sourced from PubChem (CID 1471937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).