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

C25H25ClF3N5O3 — CID 127024194

IUPAC(4-chloro-3-methylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)ccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24ClN5O.C2HF3O2/c1-15-14-16(6-9-18(15)24)23(30)29-12-10-28(11-13-29)22-21(25-17-7-8-17)26-19-4-2-3-5-20(19)27-22;3-2(4,5)1(6)7/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,25,26);(H,6,7)
InChIKeyGZEASMAKVFQJGI-UHFFFAOYSA-N
MW535.95 g/mol
LogP4.76
Rot. Bonds4

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

(4-chloro-3-methylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 127024194) has the molecular formula C25H25ClF3N5O3 and a molecular weight of 535.95 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID127024194
Molecular FormulaC25H25ClF3N5O3
Molecular Weight535.95 g/mol
Exact Mass535.16
IUPAC Name(4-chloro-3-methylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)ccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C23H24ClN5O.C2HF3O2/c1-15-14-16(6-9-18(15)24)23(30)29-12-10-28(11-13-29)22-21(25-17-7-8-17)26-19-4-2-3-5-20(19)27-22;3-2(4,5)1(6)7/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,25,26);(H,6,7)
InChIKeyGZEASMAKVFQJGI-UHFFFAOYSA-N
XLogP4.76
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.95
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-chloro-3-methylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 127024194) is (4-chloro-3-methylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-chloro-3-methylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-chloro-3-methylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)N2CCN(c3nc4ccccc4nc3NC3CC3)CC2)ccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of (4-chloro-3-methylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GZEASMAKVFQJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O.C2HF3O2/c1-15-14-16(6-9-18(15)24)23(30)29-12-10-28(11-13-29)22-21(25-17-7-8-17)26-19-4-2-3-5-20(19)27-22;3-2(4,5)1(6)7/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,25,26);(H,6,7).
What are the key properties of (4-chloro-3-methylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid?
(4-chloro-3-methylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 535.95 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl)-[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).