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Chemical ID: 4408249

COc1ccc(cc1Cl)NC(=O)C2CCN(CC2)C(=O)c3ccc(cc3)F

Chemical ID:

4408249

Name [?]:

N-(3-chloro-4-methoxy-phenyl)-1-(4-fluorobenzoyl)-piperidine-4-carboxamide

SMILES [?]:

COc1ccc(cc1Cl)NC(=O)C2CCN(CC2)C(=O)c3ccc(cc3)F

InChi [?]:

InChI=1/C20H20ClFN2O3/c1-27-18-7-6-16(12-17(18)21)23-19(25)13-8-10-24(11-9-13)20(26)14-2-4-15(22)5-3-14/h2-7,12-13H,8-11H2,1H3,(H,23,25)

InChi Info:

AuxInfo=1/1/N:1,22,26,23,25,5,4,14,18,15,17,7,13,21,24,6,8,3,11,19,9,27,10,16,12,20,2/E:(2,3)(4,5)(8,9)(10,11)/rA:27nCOCCCCCCClNCOCCCNCCCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;d11;s11;s13;s14;s15;s16;s13s17;s16;d19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₀ClFN₂O₃
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	9.35509
Area:	588.876
Solvation:	-5.36682
Coulombic:	-48.4104

Bond Count [?]

All:	29
Single:	21
Double:	8
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	390.836
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.54
LogP (Chemaxon):	3.19

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value