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Chemical ID: 3926253
Chemical ID:
3926253
Name [?]:
N-[[[cyclopentylcarbamoyl-(4-fluorophenyl)-methyl]-(p-tolyl)carbamoyl]methyl]furan-2-carboxamide
SMILES [?]:
Cc1ccc(cc1)N(C(c2ccc(cc2)F)C(=O)NC3CCCC3)C(=O)CNC(=O)c4ccco4
InChi [?]:
InChI=1/C27H28FN3O4/c1-18-8-14-22(15-9-18)31(24(32)17-29-26(33)23-7-4-16-35-23)25(19-10-12-20(28)13-11-19)27(34)30-21-5-2-3-6-21/h4,7-16,21,25H,2-3,5-6,17H2,1H3,(H,29,33)(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,22,23,33,21,24,32,3,7,11,15,12,14,4,6,34,27,2,10,13,20,5,31,25,9,29,17,16,28,19,8,26,30,18,35/E:(2,3)(5,6)(8,9)(10,11)(12,13)(14,15)/rA:35cCCCCCCCNCCCCCCCFCONCCCCCCOCNCOCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s13;s9;d17;s17;s19;s20;s21;s22;s20s23;s8;d25;s25;s27;s28;d29;s29;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28FN3O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1644 |
Area: | 702.256 |
Solvation: | -5.39198 |
Coulombic: | -73.5862 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 477.527 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.61 |
LogP (Chemaxon): | 3.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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