3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile

C23H20F5N5O — CID 90038675

IUPAC3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(NCCC(F)(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2c1
InChIInChI=1S/C23H20F5N5O/c24-15-2-4-20(17(25)12-15)34-16-5-9-33(10-6-16)22-21(30-8-7-23(26,27)28)31-18-3-1-14(13-29)11-19(18)32-22/h1-4,11-12,16H,5-10H2,(H,30,31)
InChIKeyODQQWORQWMLDQL-UHFFFAOYSA-N
MW477.44 g/mol
LogP5.19
Rot. Bonds6

About 3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile

3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile (PubChem CID 90038675) has the molecular formula C23H20F5N5O and a molecular weight of 477.44 g/mol. Its IUPAC name is 3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile
PubChem CID90038675
Molecular FormulaC23H20F5N5O
Molecular Weight477.44 g/mol
Exact Mass477.16
IUPAC Name3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(NCCC(F)(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2c1
InChIInChI=1S/C23H20F5N5O/c24-15-2-4-20(17(25)12-15)34-16-5-9-33(10-6-16)22-21(30-8-7-23(26,27)28)31-18-3-1-14(13-29)11-19(18)32-22/h1-4,11-12,16H,5-10H2,(H,30,31)
InChIKeyODQQWORQWMLDQL-UHFFFAOYSA-N
XLogP5.19
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile?
The IUPAC name of 3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile (CID 90038675) is 3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile.
What is the SMILES notation for 3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile?
The canonical SMILES for 3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile is N#Cc1ccc2nc(NCCC(F)(F)F)c(N3CCC(Oc4ccc(F)cc4F)CC3)nc2c1.
What is the InChIKey of 3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile?
The InChIKey is ODQQWORQWMLDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F5N5O/c24-15-2-4-20(17(25)12-15)34-16-5-9-33(10-6-16)22-21(30-8-7-23(26,27)28)31-18-3-1-14(13-29)11-19(18)32-22/h1-4,11-12,16H,5-10H2,(H,30,31).
What are the key properties of 3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile?
3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile has a molecular weight of 477.44 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-difluorophenoxy)piperidin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile is sourced from PubChem (CID 90038675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).