3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid

C25H22F8N6O2 — CID 127024220

IUPAC3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2nc(NCCC(F)(F)F)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21F5N6.C2HF3O2/c24-17-3-2-16(18(25)12-17)14-33-7-9-34(10-8-33)22-21(30-6-5-23(26,27)28)31-19-4-1-15(13-29)11-20(19)32-22;3-2(4,5)1(6)7/h1-4,11-12H,5-10,14H2,(H,30,31);(H,6,7)
InChIKeyNOGROXYZJSZUDN-UHFFFAOYSA-N
MW590.48 g/mol
LogP5.10
Rot. Bonds6

About 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid

3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 127024220) has the molecular formula C25H22F8N6O2 and a molecular weight of 590.48 g/mol. Its IUPAC name is 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID127024220
Molecular FormulaC25H22F8N6O2
Molecular Weight590.48 g/mol
Exact Mass590.17
IUPAC Name3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2nc(NCCC(F)(F)F)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21F5N6.C2HF3O2/c24-17-3-2-16(18(25)12-17)14-33-7-9-34(10-8-33)22-21(30-6-5-23(26,27)28)31-19-4-1-15(13-29)11-20(19)32-22;3-2(4,5)1(6)7/h1-4,11-12H,5-10,14H2,(H,30,31);(H,6,7)
InChIKeyNOGROXYZJSZUDN-UHFFFAOYSA-N
XLogP5.10
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.48
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (CID 127024220) is 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc2nc(NCCC(F)(F)F)c(N3CCN(Cc4ccc(F)cc4F)CC3)nc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is NOGROXYZJSZUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N6.C2HF3O2/c24-17-3-2-16(18(25)12-17)14-33-7-9-34(10-8-33)22-21(30-6-5-23(26,27)28)31-19-4-1-15(13-29)11-20(19)32-22;3-2(4,5)1(6)7/h1-4,11-12H,5-10,14H2,(H,30,31);(H,6,7).
What are the key properties of 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 590.48 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).