N-(1,2-Benzoxazol-3-yl)-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide

CovInDB Inhibitor

CI001143

Name

N-(1,2-Benzoxazol-3-yl)-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide

Molecular Formula

C₂₆H₂₁F₃N₄O₃

Molecular Weight

494.5 g/mol

Structure

  Warhead   Similar Compounds

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SDF 2D SDF 3D

IUPAC Name

N-(1,2-benzoxazol-3-yl)-4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methylene]piperidine-1-carboxamide

InChI

InChI=1S/C26H21F3N4O3/c27-26(28,29)19-8-9-23(30-16-19)35-20-5-3-4-18(15-20)14-17-10-12-33(13-11-17)25(34)31-24-21-6-1-2-7-22(21)36-32-24/h1-9,14-16H,10-13H2,(H,31,32,34)

InChI Key

DVPVHGVCCKIXHB-UHFFFAOYSA-N

Canonical SMILES

O=C(Nc1noc2ccccc12)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

494.5 g/mol

Computed by RDKit

logP

4.96

Computed by ALOGPS

logS

-4.23

Computed by ALOGPS

Heavy Atom Count

36

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

5

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

4

Computed by RDKit

Topological Polar Surface Area

80.49 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.