4-(4-methylpiperazin-1-yl)benzoic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine

C22H28F3N5O3 — CID 177015574

IUPAC4-(4-methylpiperazin-1-yl)benzoic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine
SMILESCN1CCN(c2ccc(C(=O)O)cc2)CC1.FC(F)(F)c1cncc(NC2CCCOC2)n1
InChIInChI=1S/C12H16N2O2.C10H12F3N3O/c1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16;11-10(12,13)8-4-14-5-9(16-8)15-7-2-1-3-17-6-7/h2-5H,6-9H2,1H3,(H,15,16);4-5,7H,1-3,6H2,(H,15,16)
InChIKeyNJYQZBNYUCRKFI-UHFFFAOYSA-N
MW467.49 g/mol
LogP3.22
Rot. Bonds4

About 4-(4-methylpiperazin-1-yl)benzoic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine

4-(4-methylpiperazin-1-yl)benzoic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 177015574) has the molecular formula C22H28F3N5O3 and a molecular weight of 467.49 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)benzoic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)benzoic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine
PubChem CID177015574
Molecular FormulaC22H28F3N5O3
Molecular Weight467.49 g/mol
Exact Mass467.21
IUPAC Name4-(4-methylpiperazin-1-yl)benzoic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine
SMILESCN1CCN(c2ccc(C(=O)O)cc2)CC1.FC(F)(F)c1cncc(NC2CCCOC2)n1
InChIInChI=1S/C12H16N2O2.C10H12F3N3O/c1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16;11-10(12,13)8-4-14-5-9(16-8)15-7-2-1-3-17-6-7/h2-5H,6-9H2,1H3,(H,15,16);4-5,7H,1-3,6H2,(H,15,16)
InChIKeyNJYQZBNYUCRKFI-UHFFFAOYSA-N
XLogP3.22
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-({[4-(2-pyridinyl)-1-piperazinyl]carbonyl}amino)benzoate
CID 1296067
Ethyl 4-[1-(pyrazin-2-YL)piperidine-3-amido]benzoate
CID 16013988
4-(5-Allyl-6-methyl-2-(pyrazin-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54581119
[2-Oxo-2-(4-propoxycarbonylanilino)ethyl] 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylate
CID 16285166
2-((4-Fluoro-2-methylphenylamino)methyl)-6-morpholinoisonicotinic acid
CID 44138128
3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]benzoic acid
CID 72189812
3-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]-5-methylbenzoic acid
CID 72190142
3-[5-amino-6-[[(1R)-1-cyclohexylethyl]amino]pyrazin-2-yl]benzoic acid
CID 72190754
4-[2-(2-acetamido-4-oxo-3H-pteridin-6-yl)ethyl-methylamino]benzoic acid
CID 135441514
4-[5-amino-6-[[(1R)-1-phenylethyl]amino]pyrazin-2-yl]pyridine-2-carboxylic acid
CID 72189816
3-[5-amino-6-[[(1S)-1-phenylethyl]amino]pyrazin-2-yl]benzoic acid
CID 72190457
3-[5-Amino-6-(2-methoxyethylamino)pyrazin-2-yl]benzoic acid
CID 72190756

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)benzoic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 4-(4-methylpiperazin-1-yl)benzoic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine (CID 177015574) is 4-(4-methylpiperazin-1-yl)benzoic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)benzoic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)benzoic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine is CN1CCN(c2ccc(C(=O)O)cc2)CC1.FC(F)(F)c1cncc(NC2CCCOC2)n1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)benzoic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is NJYQZBNYUCRKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2.C10H12F3N3O/c1-13-6-8-14(9-7-13)11-4-2-10(3-5-11)12(15)16;11-10(12,13)8-4-14-5-9(16-8)15-7-2-1-3-17-6-7/h2-5H,6-9H2,1H3,(H,15,16);4-5,7H,1-3,6H2,(H,15,16).
What are the key properties of 4-(4-methylpiperazin-1-yl)benzoic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine?
4-(4-methylpiperazin-1-yl)benzoic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 467.49 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)benzoic acid;N-(oxan-3-yl)-6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 177015574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).