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Chemical ID: 3926637
Chemical ID:
3926637
Name [?]:
N-[[[cyclohexylcarbamoyl-(4-fluorophenyl)-methyl]-phenyl-carbamoyl]methyl]furan-2-carboxamide
SMILES [?]:
c1ccc(cc1)N(C(c2ccc(cc2)F)C(=O)NC3CCCCC3)C(=O)CNC(=O)c4ccco4
InChi [?]:
InChI=1/C27H28FN3O4/c28-20-15-13-19(14-16-20)25(27(34)30-21-8-3-1-4-9-21)31(22-10-5-2-6-11-22)24(32)18-29-26(33)23-12-7-17-35-23/h2,5-7,10-17,21,25H,1,3-4,8-9,18H2,(H,29,33)(H,30,34)
InChi Info:
AuxInfo=1/1/N:22,1,21,23,2,6,33,20,24,3,5,32,10,14,11,13,34,27,9,12,19,4,31,25,8,29,16,15,28,18,7,26,30,17,35/E:(3,4)(5,6)(8,9)(10,11)(13,14)(15,16)/rA:35cCCCCCCNCCCCCCCFCONCCCCCCCOCNCOCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;s8;d16;s16;s18;s19;s20;s21;s22;s19s23;s7;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: | 12.0327 |
Area: | 694.522 |
Solvation: | -5.3303 |
Coulombic: | -74.1524 |
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: | 3.74 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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