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Benzoic Acid, 4-(4-Methyl-1-Piperazinyl)-2-[(Tetrahydro-2H-Pyran-4-Yl)(2,2,2-Trifluoroacetyl)Amino]-, 2,2,2-Trifluoroacetate (1:1)
CAS: 1034975-62-6 | C21H25F6N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1034975-62-6
Molecular Formula:
C21H25F6N3O6
Molecular Mass:
529.43 g/mol
Names and Synonyms:
Benzoic Acid, 4-(4-Methyl-1-Piperazinyl)-2-[(Tetrahydro-2H-Pyran-4-Yl)(2,2,2-Trifluoroacetyl)Amino]-, 2,2,2-Trifluoroacetate (1:1)
Benzoic acid, 4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)(2,2,2-trifluoroacetyl)amino]-, 2,2,2-trifluoroacetate (1:1)
4-(4-Methylpiperazin-1-yl)-2-[(tetrahydropyran-4-yl)(2,2,2-trifluoroacetyl)amino]benzoic acid trifluoroacetate
Identifiers:
SMILES:
CN1CCN(c2ccc(C(=O)O)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.O=C(O)C(F)(F)F
InChI:
InChI=1S/C19H24F3N3O4.C2HF3O2/c1-23-6-8-24(9-7-23)14-2-3-15(17(26)27)16(12-14)25(18(28)19(20,21)22)13-4-10-29-11-5-13;3-2(4,5)1(6)7/h2-3,12-13H,4-11H2,1H3,(H,26,27);(H,6,7)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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80
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 529.43 g/mol | CAS Common Chemistry |
| 529.4340000000003 g/mol | RDKit | |
| 529.1647548399999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1N(C(=O)C(F)(F)F)C2CCOCC2)N3CCN(C)CC3.O=C(O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C19H24F3N3O4.C2HF3O2/c1-23-6-8-24(9-7-23)14-2-3-15(17(26)27)16(12-14)25(18(28)19(20,21)22)13-4-10-29-11-5-13;3-2(4,5)1(6)7/h2-3,12-13H,4-11H2,1H3,(H,26,27);(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=JKABYDPZTNAPTE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 4-(4-methyl-1-piperazinyl)-2-[(tetrahydro-2H-pyran-4-yl)(2,2,2-trifluoroacetyl)amino]-, 2,2,2-trifluoroacetate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 110.62000000000002 Ų | RDKit |
| LogP | 2.8442000000000007 | RDKit |
| Molar Refractivity | 114.18410000000007 | RDKit |
