3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid

C25H25Cl2F3N6O2 — CID 155559864

IUPAC3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1nc2ccc(C#N)cc2nc1N1CCN(Cc2cc(Cl)ccc2Cl)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24Cl2N6.C2HF3O2/c1-15(2)27-22-23(29-21-11-16(13-26)3-6-20(21)28-22)31-9-7-30(8-10-31)14-17-12-18(24)4-5-19(17)25;3-2(4,5)1(6)7/h3-6,11-12,15H,7-10,14H2,1-2H3,(H,27,28);(H,6,7)
InChIKeyNYCBTZYOORVKCG-UHFFFAOYSA-N
MW569.42 g/mol
LogP5.58
Rot. Bonds5

About 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid

3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 155559864) has the molecular formula C25H25Cl2F3N6O2 and a molecular weight of 569.42 g/mol. Its IUPAC name is 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID155559864
Molecular FormulaC25H25Cl2F3N6O2
Molecular Weight569.42 g/mol
Exact Mass568.14
IUPAC Name3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)Nc1nc2ccc(C#N)cc2nc1N1CCN(Cc2cc(Cl)ccc2Cl)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24Cl2N6.C2HF3O2/c1-15(2)27-22-23(29-21-11-16(13-26)3-6-20(21)28-22)31-9-7-30(8-10-31)14-17-12-18(24)4-5-19(17)25;3-2(4,5)1(6)7/h3-6,11-12,15H,7-10,14H2,1-2H3,(H,27,28);(H,6,7)
InChIKeyNYCBTZYOORVKCG-UHFFFAOYSA-N
XLogP5.58
TPSA105.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.42
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (CID 155559864) is 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is CC(C)Nc1nc2ccc(C#N)cc2nc1N1CCN(Cc2cc(Cl)ccc2Cl)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is NYCBTZYOORVKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N6.C2HF3O2/c1-15(2)27-22-23(29-21-11-16(13-26)3-6-20(21)28-22)31-9-7-30(8-10-31)14-17-12-18(24)4-5-19(17)25;3-2(4,5)1(6)7/h3-6,11-12,15H,7-10,14H2,1-2H3,(H,27,28);(H,6,7).
What are the key properties of 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 569.42 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155559864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).