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

C25H22ClF3N6O3 — CID 127024282

IUPAC2-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2nc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)c(NC3CC3)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21ClN6O.C2HF3O2/c24-17-4-2-16(3-5-17)23(31)30-11-9-29(10-12-30)22-21(26-18-6-7-18)27-20-13-15(14-25)1-8-19(20)28-22;3-2(4,5)1(6)7/h1-5,8,13,18H,6-7,9-12H2,(H,26,27);(H,6,7)
InChIKeyCNMJNLNQPINAKS-UHFFFAOYSA-N
MW546.94 g/mol
LogP4.32
Rot. Bonds4

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

2-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 127024282) has the molecular formula C25H22ClF3N6O3 and a molecular weight of 546.94 g/mol. Its IUPAC name is 2-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID127024282
Molecular FormulaC25H22ClF3N6O3
Molecular Weight546.94 g/mol
Exact Mass546.14
IUPAC Name2-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc2nc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)c(NC3CC3)nc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21ClN6O.C2HF3O2/c24-17-4-2-16(3-5-17)23(31)30-11-9-29(10-12-30)22-21(26-18-6-7-18)27-20-13-15(14-25)1-8-19(20)28-22;3-2(4,5)1(6)7/h1-5,8,13,18H,6-7,9-12H2,(H,26,27);(H,6,7)
InChIKeyCNMJNLNQPINAKS-UHFFFAOYSA-N
XLogP4.32
TPSA122.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.94
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid (CID 127024282) is 2-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc2nc(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)c(NC3CC3)nc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is CNMJNLNQPINAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O.C2HF3O2/c24-17-4-2-16(3-5-17)23(31)30-11-9-29(10-12-30)22-21(26-18-6-7-18)27-20-13-15(14-25)1-8-19(20)28-22;3-2(4,5)1(6)7/h1-5,8,13,18H,6-7,9-12H2,(H,26,27);(H,6,7).
What are the key properties of 2-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid?
2-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 546.94 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-(cyclopropylamino)quinoxaline-6-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127024282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).