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Chemical ID: 5902744

CCNC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)Nc3ccc(cc3F)F

Chemical ID:

5902744

Name [?]:

4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-N-ethyl-piperazine-1-carboxamide

SMILES [?]:

CCNC(=O)N1CCN(CC1)c2ccc(cc2)NC(=O)Nc3ccc(cc3F)F

InChi [?]:

InChI=1/C20H23F2N5O2/c1-2-23-20(29)27-11-9-26(10-12-27)16-6-4-15(5-7-16)24-19(28)25-18-8-3-14(21)13-17(18)22/h3-8,13H,2,9-12H2,1H3,(H,23,29)(H2,24,25,28)

InChi Info:

AuxInfo=1/1/N:1,2,24,14,16,13,17,23,8,10,7,11,26,25,15,12,27,22,19,4,29,28,3,18,21,9,6,20,5/E:(4,5)(6,7)(9,10)(11,12)/rA:29nCCNCONCCNCCCCCCCCNCONCCCCCCFF/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃F₂N₅O₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4979
Area:	617.006
Solvation:	-4.92727
Coulombic:	-77.2488

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	403.426
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	2.51
LogP (Chemaxon):	2.82

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value