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Chemical ID: 4304947

COc1ccc(cc1)N2C(=O)CC(C2=O)N3CCN(CC3)c4ccccc4F

Chemical ID:

4304947

Name [?]:

3-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)-pyrrolidine-2,5-dione

SMILES [?]:

COc1ccc(cc1)N2C(=O)CC(C2=O)N3CCN(CC3)c4ccccc4F

InChi [?]:

InChI=1/C21H22FN3O3/c1-28-16-8-6-15(7-9-16)25-20(26)14-19(21(25)27)24-12-10-23(11-13-24)18-5-3-2-4-17(18)22/h2-9,19H,10-14H2,1H3

InChi Info:

AuxInfo=1/0/N:1,25,24,26,23,5,7,4,8,18,20,17,21,12,6,3,27,22,13,10,14,28,19,16,9,11,15,2/E:(6,7)(8,9)(10,11)(12,13)/rA:28cCOCCCCCCNCOCCCONCCNCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s9s13;d14;s13;s16;s17;s18;s19;s16s20;s19;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₂FN₃O₃
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	1

ZAP Information [?]

Total:	8.11722
Area:	578.19
Solvation:	-6.33753
Coulombic:	-46.673

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	383.416
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	2.42
LogP (Chemaxon):	2.69

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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