(4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone

C26H35F3N6O2 — CID 161210202

IUPAC(4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(N)cc2C(F)(F)F)CC1.Cc1cc(N)ccc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C13H16F3N3O.C13H19N3O/c1-18-4-6-19(7-5-18)12(20)10-3-2-9(17)8-11(10)13(14,15)16;1-10-9-11(14)3-4-12(10)13(17)16-7-5-15(2)6-8-16/h2-3,8H,4-7,17H2,1H3;3-4,9H,5-8,14H2,1-2H3
InChIKeyUWDCZSFNIKLYCK-UHFFFAOYSA-N
MW520.60 g/mol
LogP2.64
Rot. Bonds2

About (4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone

(4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 161210202) has the molecular formula C26H35F3N6O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is (4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID161210202
Molecular FormulaC26H35F3N6O2
Molecular Weight520.60 g/mol
Exact Mass520.28
IUPAC Name(4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(N)cc2C(F)(F)F)CC1.Cc1cc(N)ccc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C13H16F3N3O.C13H19N3O/c1-18-4-6-19(7-5-18)12(20)10-3-2-9(17)8-11(10)13(14,15)16;1-10-9-11(14)3-4-12(10)13(17)16-7-5-15(2)6-8-16/h2-3,8H,4-7,17H2,1H3;3-4,9H,5-8,14H2,1-2H3
InChIKeyUWDCZSFNIKLYCK-UHFFFAOYSA-N
XLogP2.64
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4-amino-2-methylphenyl)-(azetidin-1-yl)methanone
CID 130546505
(2,4-dimethylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 925313
(4-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 57431451
tert-butyl 4-(4-amino-2-methylbenzoyl)piperazine-1-carboxylate
CID 104933242
[4-isocyanato-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 169353337
4-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)benzamide
CID 170994837
[4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 164558687
(4-amino-2-methylphenyl)-[(3S)-3,4-dimethylpiperazin-1-yl]methanone
CID 172578259
(4-amino-2-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107210580
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)phenyl]benzamide
CID 176903594
dimethyl (E)-2-[4-(4-methylpiperazine-1-carbonyl)-3-(trifluoromethyl)anilino]but-2-enedioate
CID 168569868

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone (CID 161210202) is (4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(N)cc2C(F)(F)F)CC1.Cc1cc(N)ccc1C(=O)N1CCN(C)CC1.
What is the InChIKey of (4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is UWDCZSFNIKLYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O.C13H19N3O/c1-18-4-6-19(7-5-18)12(20)10-3-2-9(17)8-11(10)13(14,15)16;1-10-9-11(14)3-4-12(10)13(17)16-7-5-15(2)6-8-16/h2-3,8H,4-7,17H2,1H3;3-4,9H,5-8,14H2,1-2H3.
What are the key properties of (4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone?
(4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 520.60 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-methylphenyl)-(4-methylpiperazin-1-yl)methanone;[4-amino-2-(trifluoromethyl)phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 161210202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).