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Chemical ID: 5974896
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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Experimental Annotations
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Descriptor Annotations
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