Chemical ID: 5974896

CCNC(=O)N1CCN(CC1)C(=O)c2cc(n(c2C)c3cccc(c3)F)c4ccc(cc4)Cl
Chemical ID:
5974896
Name [?]:
4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methyl-pyrrol-3-yl]carbonyl-N-ethyl-piperazine-1-carboxamide
SMILES [?]:
CCNC(=O)N1CCN(CC1)C(=O)c2cc(n(c2C)c3cccc(c3)F)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C25H26ClFN4O2/c1-3-28-25(33)30-13-11-29(12-14-30)24(32)22-16-23(18-7-9-19(26)10-8-18)31(17(22)2)21-6-4-5-20(27)15-21/h4-10,15-16H,3,11-14H2,1-2H3,(H,28,33)
InChi Info:
AuxInfo=1/1/N:1,19,2,22,23,21,28,32,29,31,8,10,7,11,25,15,18,27,30,24,20,14,16,12,4,33,26,3,9,6,17,13,5/E:(7,8)(9,10)(11,12)(13,14)/rA:33nCCNCONCCNCCCOCCCNCCCCCCCCFCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;s14;d15;s16;d14s17;s18;s17;s20;d21;s22;d23;d20s24;s24;s16;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H26ClFN4O2
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:13.1536
Area:693.664
Solvation:-4.18795
Coulombic:-58.0637
Bond Count [?]
All:36
Single:26
Double:10
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:468.951
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.62
LogP (Chemaxon):3.4

Name Annotations

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Descriptor Annotations

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