[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid

C24H22Cl2F3N5O3 — CID 127024203

IUPAC[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc(Cl)ccc1Cl)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1
InChIInChI=1S/C22H21Cl2N5O.C2HF3O2/c23-14-5-8-17(24)16(13-14)22(30)29-11-9-28(10-12-29)21-20(25-15-6-7-15)26-18-3-1-2-4-19(18)27-21;3-2(4,5)1(6)7/h1-5,8,13,15H,6-7,9-12H2,(H,25,26);(H,6,7)
InChIKeyXRLOFGSCTSJGBF-UHFFFAOYSA-N
MW556.37 g/mol
LogP5.11
Rot. Bonds4

About [4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid

[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127024203) has the molecular formula C24H22Cl2F3N5O3 and a molecular weight of 556.37 g/mol. Its IUPAC name is [4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127024203
Molecular FormulaC24H22Cl2F3N5O3
Molecular Weight556.37 g/mol
Exact Mass555.11
IUPAC Name[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cc(Cl)ccc1Cl)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1
InChIInChI=1S/C22H21Cl2N5O.C2HF3O2/c23-14-5-8-17(24)16(13-14)22(30)29-11-9-28(10-12-29)21-20(25-15-6-7-15)26-18-3-1-2-4-19(18)27-21;3-2(4,5)1(6)7/h1-5,8,13,15H,6-7,9-12H2,(H,25,26);(H,6,7)
InChIKeyXRLOFGSCTSJGBF-UHFFFAOYSA-N
XLogP5.11
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.37
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid (CID 127024203) is [4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cc(Cl)ccc1Cl)N1CCN(c2nc3ccccc3nc2NC2CC2)CC1.
What is the InChIKey of [4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XRLOFGSCTSJGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N5O.C2HF3O2/c23-14-5-8-17(24)16(13-14)22(30)29-11-9-28(10-12-29)21-20(25-15-6-7-15)26-18-3-1-2-4-19(18)27-21;3-2(4,5)1(6)7/h1-5,8,13,15H,6-7,9-12H2,(H,25,26);(H,6,7).
What are the key properties of [4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid?
[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 556.37 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).