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Chemical ID: 5981852
Chemical ID:
5981852
Name [?]:
1-[1-[2-(2,5-dimethylphenyl)-5-(2-fluorophenyl)-pyrazol-3-yl]carbonyl-4-piperidyl]-3H-benzoimidazol-2-one
SMILES [?]:
Cc1ccc(c(c1)n2c(cc(n2)c3ccccc3F)C(=O)N4CCC(CC4)n5c6ccccc6[nH]c5=O)C
InChi [?]:
InChI=1/C30H28FN5O2/c1-19-11-12-20(2)27(17-19)36-28(18-25(33-36)22-7-3-4-8-23(22)31)29(37)34-15-13-21(14-16-34)35-26-10-6-5-9-24(26)32-30(35)38/h3-12,17-18,21H,13-16H2,1-2H3,(H,32,38)
InChi Info:
AuxInfo=1/1/N:1,38,15,16,32,31,14,17,33,30,3,4,24,26,23,27,7,10,2,5,25,13,18,34,11,29,6,9,20,36,19,35,12,22,28,8,21,37/E:(13,14)(15,16)/rA:38nCCCCCCCNCCCNCCCCCCFCONCCCCCNCCCCCCNCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s18;s9;d20;s20;s22;s23;s24;s25;s22s26;s25;s28;s29;d30;s31;d32;d29s33;s34;s28s35;d36;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H28FN5O2 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.62 |
Area: | 727.248 |
Solvation: | -5.56116 |
Coulombic: | -56.7909 |
Bond Count [?]
All: | 43 |
Single: | 30 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 509.574 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.34 |
LogP (Chemaxon): | 6.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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