N-(2-Methyl-5'-morpholino-6'-((tetrahydro-2H-pyran-4-yl)oxy)-[3,3'-bipyridin]-5-yl)-3-(trifluoromethyl)benzamide

C₂₈H₂₉F₃N₄O₄CAS 1628838-42-5542.56 g/mol

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Alkyl halide Amide Ether Tertiary amine

Properties

Molecular formula: C₂₈H₂₉F₃N₄O₄
Molar mass: 542.56 g/mol
Exact mass: 542.2141 Da
logP: 5.12Crippen estimate
Polar surface area: 85.8 Å²
H-bond donors / acceptors: 1 / 7
Rotatable bonds: 6

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

1628838-42-5

SMILES

CC1=C(C=C(C=N1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)C3=CC(=C(N=C3)OC4CCOCC4)N5CCOCC5

InChIKey

FYNMINFUAIDIFL-UHFFFAOYSA-N

InChI

InChI=1S/C28H29F3N4O4/c1-18-24(15-22(17-32-18)34-26(36)19-3-2-4-21(13-19)28(29,30)31)20-14-25(35-7-11-38-12-8-35)27(33-16-20)39-23-5-9-37-10-6-23/h2-4,13-17,23H,5-12H2,1H3,(H,34,36)

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.73 (d, J = 1.8 Hz, 1H), 8.29 (t, J = 1.6 Hz, 1H), 8.23 (d, J = 1.8 Hz, 1H), 8.17 (dt, J = 7.7, 1.6 Hz, 1H), 8.06 (d, J = 1.8 Hz, 1H), 7.85 (dt, J = 7.7, 1.6 Hz, 1H), 7.60 (t, J = 7.7 Hz, 1H), 7.40 (br s, 1H), 7.30 (d, J = 1.8 Hz, 1H), 4.50 (quint, J = 7.0 Hz, 1H), 3.90 (t, J = 7.0 Hz, 4H), 3.63 (t, J = 7.0 Hz, 4H), 3.30 (t, J = 7.0 Hz, 4H), 2.55 (s, 3H), 2.08 (q, J = 7.0 Hz, 4H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 166.8, 164.6, 153.7, 140.7, 138.0, 137.7, 133.8, 132.3, 131.1, 131.1 (q, J(C,F) = 32.5 Hz), 130.6, 129.9, 128.9, 128.7 (q, J(C,F) = 3.8 Hz), 126.7, 124.3 (q, J(C,F) = 272.0 Hz), 124.1 (q, J(C,F) = 3.8 Hz), 120.2, 74.6, 67.2, 66.2, 50.4, 31.6, 23.2.

[M + H]+

[M + H]+ Calcd for C28H30F3N4O4 543.2214

[M + Na]+

[M + Na]+ Calcd for C28H29F3N4NaO4 565.2033

[M − H]−

[M − H]− Calcd for C28H28F3N4O4 541.2068

Elemental analysis

Anal. Calcd for C28H29F3N4O4: C, 61.99; H, 5.39; N, 10.33.