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C26H26N4O3F4 | Cheminformatics

N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]piperidine-4-carboxamide

Molecular Formula : C26H26N4O3F4 | Mutagenic : none | Tumorigenic : none | Reproductive Effective : none |

MolName : N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-4-[[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]piperidine-4-carboxamide

MolecularFormula : C26H26N4O3F4

Smiles : O=C(C1(CCNCC1)NC(/C=C/c1cc(OC(F)(F)F)ccc1)=O)NCCc1c[nH]c(cc2)c1cc2F

InChI : InChI=1S/C26H26F4N4O3/c27-19-5-6-22-21(15-19)18(16-33-22)8-11-32-24(36)25(9-12-31-13-10-25)34-23(35)7-4-17-2-1-3-20(14-17)37-26(28,29)30/h1-7,14-16,31,33H,8-13H2,(H,32,36)(H,34,35)

InChIK : QZXXETQGRPFIGU-UHFFFAOYSA-N

TotalMolweight : 518.509

Molweight : 518.509

MonoisotopicMass : 518.194103

CLogP : 3.7386

CLogS : -5.413

H Acceptors : 7

H Donors : 4

TotalSurfaceArea : 378.85

Relative PSA : 0.22291

PolarSurfaceArea : 95.25

Druglikeness : -4.9273

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.54054

Fragments : 1

Non HAtoms : 37

NonCHAtoms : 11

Electronegative Atoms : 11

Rotatable Bond : 9

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 15

Sp3Atoms : 10

Symmetricatoms : 4

Amides : 2

Amines : 1

AlkylAmines : 1

Aromatic Nitrogens : 1

BasicNitrogens : 1

StereoCon :

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