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

C25H19ClF3N7O4 — CID 127024148

IUPAC3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(1,2-oxazol-3-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2nc(Nc3ccon3)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H18ClN7O2.C2HF3O2/c24-17-4-2-16(3-5-17)23(32)31-10-8-30(9-11-31)22-21(28-20-7-12-33-29-20)26-18-6-1-15(14-25)13-19(18)27-22;3-2(4,5)1(6)7/h1-7,12-13H,8-11H2,(H,26,28,29);(H,6,7)
InChIKeyQHPCZMQUKIXZLW-UHFFFAOYSA-N
MW573.92 g/mol
LogP4.48
Rot. Bonds4

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

3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(1,2-oxazol-3-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 127024148) has the molecular formula C25H19ClF3N7O4 and a molecular weight of 573.92 g/mol. Its IUPAC name is 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(1,2-oxazol-3-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(1,2-oxazol-3-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID127024148
Molecular FormulaC25H19ClF3N7O4
Molecular Weight573.92 g/mol
Exact Mass573.11
IUPAC Name3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(1,2-oxazol-3-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2nc(Nc3ccon3)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H18ClN7O2.C2HF3O2/c24-17-4-2-16(3-5-17)23(32)31-10-8-30(9-11-31)22-21(28-20-7-12-33-29-20)26-18-6-1-15(14-25)13-19(18)27-22;3-2(4,5)1(6)7/h1-7,12-13H,8-11H2,(H,26,28,29);(H,6,7)
InChIKeyQHPCZMQUKIXZLW-UHFFFAOYSA-N
XLogP4.48
TPSA148.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.92
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(1,2-oxazol-3-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(1,2-oxazol-3-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (CID 127024148) is 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(1,2-oxazol-3-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(1,2-oxazol-3-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(1,2-oxazol-3-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc2nc(Nc3ccon3)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-(1,2-oxazol-3-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is QHPCZMQUKIXZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7O2.C2HF3O2/c24-17-4-2-16(3-5-17)23(32)31-10-8-30(9-11-31)22-21(28-20-7-12-33-29-20)26-18-6-1-15(14-25)13-19(18)27-22;3-2(4,5)1(6)7/h1-7,12-13H,8-11H2,(H,26,28,29);(H,6,7).
What are the key properties of 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(1,2-oxazol-3-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(1,2-oxazol-3-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 573.92 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(1,2-oxazol-3-ylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).