Gsk2636771

C₂₂H₂₂F₃N₃O₃CAS 1372540-25-4433.43 g/mol

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Alkyl halide Carboxylic acid Ether Tertiary amine

Properties

Molecular formula: C₂₂H₂₂F₃N₃O₃
Molar mass: 433.43 g/mol
Exact mass: 433.1613 Da
logP: 4.26Crippen estimate
Polar surface area: 67.6 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number

1372540-25-4

SMILES

CC1=C(C=CC=C1C(F)(F)F)CN2C(=NC3=C(C=C(C=C32)N4CCOCC4)C(=O)O)C

InChIKey

XTKLTGBKIDQGQL-UHFFFAOYSA-N

InChI

InChI=1S/C22H22F3N3O3/c1-13-15(4-3-5-18(13)22(23,24)25)12-28-14(2)26-20-17(21(29)30)10-16(11-19(20)28)27-6-8-31-9-7-27/h3-5,10-11H,6-9,12H2,1-2H3,(H,29,30)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 7.57 (dd, J = 7.7, 1.6 Hz, 1H), 7.45 (dd, J = 7.7, 1.6 Hz, 1H), 7.36 (s, 1H), 7.29 (t, J = 7.7 Hz, 1H), 7.19 (s, 1H), 5.04 (s, 2H), 3.90 (t, J = 7.0 Hz, 4H), 3.30 (t, J = 7.0 Hz, 4H), 2.55 (s, 3H), 2.35 (s, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.7, 150.8, 144.3, 143.9, 138.6, 133.2 (q, J(C,F) = 3.8 Hz), 131.7 (q, J(C,F) = 32.5 Hz), 130.3, 127.7, 125.9, 124.3 (q, J(C,F) = 272.0 Hz), 123.4 (q, J(C,F) = 3.8 Hz), 118.3, 107.5, 104.9, 67.2, 52.0, 50.4, 23.2, 19.8.

[M + H]+

[M + H]+ Calcd for C22H23F3N3O3 434.1686

[M + Na]+

[M + Na]+ Calcd for C22H22F3N3NaO3 456.1505

[M − H]−

[M − H]− Calcd for C22H21F3N3O3 432.1540

Elemental analysis

Anal. Calcd for C22H22F3N3O3: C, 60.97; H, 5.12; N, 9.69.