(2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid

C26H28F3N7O2 — CID 118496075

IUPAC(2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(c2cnc3ccccc3n2)C[C@H]1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N7.C2HF3O2/c1-17(2)22-15-30(23-14-26-20-10-6-7-11-21(20)28-23)12-13-31(22)24(27-16-25)29-19-9-5-4-8-18(19)3;3-2(4,5)1(6)7/h4-11,14,17,22H,12-13,15H2,1-3H3,(H,27,29);(H,6,7)/t22-;/m0./s1
InChIKeyOKMVEARMDOGODU-FTBISJDPSA-N
MW527.55 g/mol
LogP4.48
Rot. Bonds3

About (2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid

(2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 118496075) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is (2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid
PubChem CID118496075
Molecular FormulaC26H28F3N7O2
Molecular Weight527.55 g/mol
Exact Mass527.23
IUPAC Name(2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(c2cnc3ccccc3n2)C[C@H]1C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N7.C2HF3O2/c1-17(2)22-15-30(23-14-26-20-10-6-7-11-21(20)28-23)12-13-31(22)24(27-16-25)29-19-9-5-4-8-18(19)3;3-2(4,5)1(6)7/h4-11,14,17,22H,12-13,15H2,1-3H3,(H,27,29);(H,6,7)/t22-;/m0./s1
InChIKeyOKMVEARMDOGODU-FTBISJDPSA-N
XLogP4.48
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.55
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinolin-2-ylpiperazine-1-carboximidamide
CID 72715390
N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboximidamide
CID 72715463
4-(1,3-benzoxazol-2-yl)-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
CID 59690182
4-acetyl-N-cyano-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
CID 59690420
N'-(2-fluorophenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide
CID 141390749
N-cyano-4-(5,7-difluoro-1,3-benzoxazol-2-yl)-N'-(2-methylphenyl)-2-propan-2-ylpiperazine-1-carboximidamide
CID 59690189
N'-(5-fluoro-2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide
CID 141390773
N-cyano-4-[6-(1-methylpyrazol-4-yl)pyrazin-2-yl]-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690135
4-(6-chloro-2-pyridinyl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690036
ethyl 2-[4-(N-cyano-N'-quinolin-5-ylcarbamimidoyl)-3-propan-2-ylpiperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 59690345
4-(2-amino-6-chloropyrimidin-4-yl)-N-cyano-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59690292
(2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
CID 59689780

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid (CID 118496075) is (2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid is Cc1ccccc1/N=C(\NC#N)N1CCN(c2cnc3ccccc3n2)C[C@H]1C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is OKMVEARMDOGODU-FTBISJDPSA-N. The full InChI is InChI=1S/C24H27N7.C2HF3O2/c1-17(2)22-15-30(23-14-26-20-10-6-7-11-21(20)28-23)12-13-31(22)24(27-16-25)29-19-9-5-4-8-18(19)3;3-2(4,5)1(6)7/h4-11,14,17,22H,12-13,15H2,1-3H3,(H,27,29);(H,6,7)/t22-;/m0./s1.
What are the key properties of (2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid?
(2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 527.55 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyano-N'-(2-methylphenyl)-2-propan-2-yl-4-quinoxalin-2-ylpiperazine-1-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118496075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).