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C29H30N4O3ClF | Cheminformatics

4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-4-carboxamide

Molecular Formula : C29H30N4O3ClF | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |

MolName : 4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-4-carboxamide

MolecularFormula : C29H30N4O3ClF

Smiles : O=C(Cc1cccc2ccccc12)NCCNC(C1(CCNCC1)NC(/C=C/c(ccc(Cl)c1)c1F)=O)=O

InChI : InChI=1S/C29H30ClFN4O3/c30-23-10-8-21(25(31)19-23)9-11-26(36)35-29(12-14-32-15-13-29)28(38)34-17-16-33-27(37)18-22-6-3-5-20-4-1-2-7-24(20)22/h1-11,19,32H,12-18H2,(H,33,37)(H,34,38)(H,35,36)

InChIK : OXZGSYFDKRKTOF-UHFFFAOYSA-N

TotalMolweight : 537.033

Molweight : 537.033

MonoisotopicMass : 536.199046

CLogP : 3.4843

CLogS : -5.974

H Acceptors : 7

H Donors : 4

TotalSurfaceArea : 408.21

Relative PSA : 0.20813

PolarSurfaceArea : 99.33

Druglikeness : 2.56

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions :

Shape Index : 0.57895

Fragments : 1

Non HAtoms : 38

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 9

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 16

Sp3Atoms : 9

Symmetricatoms : 2

Amides : 3

Amines : 1

AlkylAmines : 1

BasicNitrogens : 1

StereoCon :

Request More Details | 4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[2-[(2-naphthalen-1-ylacetyl)amino]ethyl]piperidine-4-carboxamide


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