[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

CovInDB Inhibitor

CI004703

Name

[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

Molecular Formula

C₂₃H₂₇F₉N₄O₂

Molecular Weight

562.2 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

[2,2,2-trifluoro-1-(trifluoromethyl)ethyl] 4-[[2-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

InChI

InChI=1S/C23H27F9N4O2/c1-33-9-15-12-36(13-16(15)10-33)18-8-17(21(24,25)26)3-2-14(18)11-34-4-6-35(7-5-34)20(37)38-19(22(27,28)29)23(30,31)32/h2-3,8,15-16,19H,4-7,9-13H2,1H3

InChI Key

GLGGKOKQRXGJIL-UHFFFAOYSA-N

Canonical SMILES

CN1CC2CN(c3cc(C(F)(F)F)ccc3CN3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC3)CC2C1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

562.2 g/mol

Computed by RDKit

logP

4.86

Computed by ALOGPS

logS

-4.2

Computed by ALOGPS

Heavy Atom Count

38

Computed by RDKit

Ring Count

4

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

0

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

39.26 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.