3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid

C24H21ClF4N6O3 — CID 127024147

IUPAC3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2nc(NCCF)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20ClFN6O.C2HF3O2/c23-17-4-2-16(3-5-17)22(31)30-11-9-29(10-12-30)21-20(26-8-7-24)27-18-6-1-15(14-25)13-19(18)28-21;3-2(4,5)1(6)7/h1-6,13H,7-12H2,(H,26,27);(H,6,7)
InChIKeyIYSXQBMXUNWEOZ-UHFFFAOYSA-N
MW552.92 g/mol
LogP4.13
Rot. Bonds5

About 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid

3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 127024147) has the molecular formula C24H21ClF4N6O3 and a molecular weight of 552.92 g/mol. Its IUPAC name is 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID127024147
Molecular FormulaC24H21ClF4N6O3
Molecular Weight552.92 g/mol
Exact Mass552.13
IUPAC Name3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2nc(NCCF)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20ClFN6O.C2HF3O2/c23-17-4-2-16(3-5-17)22(31)30-11-9-29(10-12-30)21-20(26-8-7-24)27-18-6-1-15(14-25)13-19(18)28-21;3-2(4,5)1(6)7/h1-6,13H,7-12H2,(H,26,27);(H,6,7)
InChIKeyIYSXQBMXUNWEOZ-UHFFFAOYSA-N
XLogP4.13
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.92
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-(4-Chlorobenzoyl)piperazin-1-yl]-2-(cyclobutylamino)quinoxaline-6-carbonitrile
CID 90037932
3-[4-[(2,5-Dichlorophenyl)methyl]piperazin-1-yl]-2-[(3-oxocyclobutyl)amino]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 127024146
(4-Chloro-3-methylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 127024194
3-[4-[(2,4-Difluorophenyl)methyl]piperazin-1-yl]-2-(3,3,3-trifluoropropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 127024220
2-[4-(4-Chlorobenzoyl)piperazin-1-yl]-3-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 127024282
2-(Cyclopropylamino)-3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 127024688
3-[4-[(2,5-Difluorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 127024727
3-[4-[(2,5-Dichlorophenyl)methyl]piperazin-1-yl]-2-(propan-2-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 155559864
2-[4-[3-Chloro-5-(propan-2-ylamino)benzoyl]piperidin-1-yl]-3-(propan-2-ylamino)quinoxaline-6-carbonitrile
CID 127024468
[4-[3-(Cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 127024203
[4-[3-(Cyclopentylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid
CID 127024462
3-[4-(4-Chlorobenzoyl)piperazin-1-yl]-2-(1,2-oxazol-3-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
CID 127024148

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (CID 127024147) is 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc2nc(NCCF)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is IYSXQBMXUNWEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O.C2HF3O2/c23-17-4-2-16(3-5-17)22(31)30-11-9-29(10-12-30)21-20(26-8-7-24)27-18-6-1-15(14-25)13-19(18)28-21;3-2(4,5)1(6)7/h1-6,13H,7-12H2,(H,26,27);(H,6,7).
What are the key properties of 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 552.92 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(2-fluoroethylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).