Chemical ID: 5168143

COc1cccc(c1OC)C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)F
Chemical ID:
5168143
Name [?]:
(2,3-dimethoxyphenyl)-[4-(4-fluorobenzoyl)piperazin-1-yl]-methanone
SMILES [?]:
COc1cccc(c1OC)C(=O)N2CCN(CC2)C(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C20H21FN2O4/c1-26-17-5-3-4-16(18(17)27-2)20(25)23-12-10-22(11-13-23)19(24)14-6-8-15(21)9-7-14/h3-9H,10-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,6,4,22,26,23,25,15,17,14,18,21,24,7,3,8,19,11,27,16,13,20,12,2,9/E:(6,7)(8,9)(10,11)(12,13)/rA:27nCOCCCCCCOCCONCCNCCCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;d11;s11;s13;s14;s15;s16;s13s17;s16;d19;s19;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H21FN2O4
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:6.46574
Area:555.473
Solvation:-7.42108
Coulombic:-51.7503
Bond Count [?]
All:29
Single:21
Double:8
Rotors:6
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:372.39
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:2.44
LogP (Chemaxon):1.66

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