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

C26H26Cl2F3N5O3 — CID 127024462

IUPAC[4-[3-(cyclopentylamino)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(c2nc3ccccc3nc2NC2CCCC2)CC1
InChIInChI=1S/C24H25Cl2N5O.C2HF3O2/c25-16-9-10-19(26)18(15-16)24(32)31-13-11-30(12-14-31)23-22(27-17-5-1-2-6-17)28-20-7-3-4-8-21(20)29-23;3-2(4,5)1(6)7/h3-4,7-10,15,17H,1-2,5-6,11-14H2,(H,27,28);(H,6,7)
InChIKeyMIDHDXXMSILDGH-UHFFFAOYSA-N
MW584.43 g/mol
LogP5.89
Rot. Bonds4

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

[4-[3-(cyclopentylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127024462) has the molecular formula C26H26Cl2F3N5O3 and a molecular weight of 584.43 g/mol. Its IUPAC name is [4-[3-(cyclopentylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[3-(cyclopentylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127024462
Molecular FormulaC26H26Cl2F3N5O3
Molecular Weight584.43 g/mol
Exact Mass583.14
IUPAC Name[4-[3-(cyclopentylamino)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(c2nc3ccccc3nc2NC2CCCC2)CC1
InChIInChI=1S/C24H25Cl2N5O.C2HF3O2/c25-16-9-10-19(26)18(15-16)24(32)31-13-11-30(12-14-31)23-22(27-17-5-1-2-6-17)28-20-7-3-4-8-21(20)29-23;3-2(4,5)1(6)7/h3-4,7-10,15,17H,1-2,5-6,11-14H2,(H,27,28);(H,6,7)
InChIKeyMIDHDXXMSILDGH-UHFFFAOYSA-N
XLogP5.89
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.43
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(cyclopentylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[3-(cyclopentylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid (CID 127024462) is [4-[3-(cyclopentylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[3-(cyclopentylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[3-(cyclopentylamino)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(c2nc3ccccc3nc2NC2CCCC2)CC1.
What is the InChIKey of [4-[3-(cyclopentylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is MIDHDXXMSILDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N5O.C2HF3O2/c25-16-9-10-19(26)18(15-16)24(32)31-13-11-30(12-14-31)23-22(27-17-5-1-2-6-17)28-20-7-3-4-8-21(20)29-23;3-2(4,5)1(6)7/h3-4,7-10,15,17H,1-2,5-6,11-14H2,(H,27,28);(H,6,7).
What are the key properties of [4-[3-(cyclopentylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid?
[4-[3-(cyclopentylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 584.43 g/mol, XLogP of 5.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(cyclopentylamino)quinoxalin-2-yl]piperazin-1-yl]-(2,5-dichlorophenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).