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Chemical ID: 5982135

CC(=O)N1CCN(CC1)C(=O)c2cc(nn2c3ccc(cc3)F)c4ccc(cc4)F

Chemical ID:

5982135

Name [?]:

1-[4-[2,5-bis(4-fluorophenyl)pyrazol-3-yl]carbonylpiperazin-1-yl]ethanone

SMILES [?]:

CC(=O)N1CCN(CC1)C(=O)c2cc(nn2c3ccc(cc3)F)c4ccc(cc4)F

InChi [?]:

InChI=1/C22H20F2N4O2/c1-15(29)26-10-12-27(13-11-26)22(30)21-14-20(16-2-4-17(23)5-3-16)25-28(21)19-8-6-18(24)7-9-19/h2-9,14H,10-13H2,1H3

InChi Info:

AuxInfo=1/0/N:1,25,29,26,28,19,21,18,22,5,9,6,8,13,2,24,27,20,17,14,12,10,30,23,15,4,7,16,3,11/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:30nCCONCCNCCCOCCCNNCCCCCCFCCCCCCF/rB:s1;d2;s2;s4;s5;s6;s7;s4s8;s7;d10;s10;d12;s13;d14;s12s15;s16;s17;d18;s19;d20;d17s21;s20;s14;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₀F₂N₄O₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	9.39387
Area:	603.191
Solvation:	-5.6859
Coulombic:	-44.8994

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	410.417
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.33
LogP (Chemaxon):	2.38

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