Chemical ID: 5985210

Cc1ccc(c(c1)C)n2c(cc(n2)c3ccc(cc3)F)C(=O)NCCCN4CCCCC4C
Chemical ID:
5985210
Name [?]:
2-(2,4-dimethylphenyl)-5-(4-fluorophenyl)-N-[3-(2-methyl-1-piperidyl)propyl]pyrazole-3-carboxamide
SMILES [?]:
Cc1ccc(c(c1)C)n2c(cc(n2)c3ccc(cc3)F)C(=O)NCCCN4CCCCC4C
InChi [?]:
InChI=1/C27H33FN4O/c1-19-8-13-25(20(2)17-19)32-26(18-24(30-32)22-9-11-23(28)12-10-22)27(33)29-14-6-16-31-15-5-4-7-21(31)3/h8-13,17-18,21H,4-7,14-16H2,1-3H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,8,33,30,29,25,31,3,15,19,16,18,4,24,28,26,7,11,2,6,32,14,17,12,5,10,21,20,23,13,27,9,22/E:(9,10)(11,12)/rA:33cCCCCCCCCNCCCNCCCCCCFCONCCCNCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s17;s10;d21;s21;s23;s24;s25;s26;s27;s28;s29;s30;s27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H33FN4O
All Atoms:33
Heavy Atoms:33
Chiral Atoms:2
ZAP Information [?]
Total:13.5356
Area:681.53
Solvation:-3.50268
Coulombic:-38.1268
Bond Count [?]
All:36
Single:27
Double:9
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:448.576
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.8
LogP (Chemaxon):4.99

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Experimental Annotations

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Descriptor Annotations

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