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Chemical ID: 6023700
Chemical ID:
6023700
Name [?]:
N-cyclohexyl-N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-3-phenyl-prop-2-enamide
SMILES [?]:
c1ccc(cc1)C=CC(=O)N(CC(=O)N(Cc2ccc(cc2)F)Cc3cccs3)C4CCCCC4
InChi [?]:
InChI=1/C29H31FN2O2S/c30-25-16-13-24(14-17-25)20-31(21-27-12-7-19-35-27)29(34)22-32(26-10-5-2-6-11-26)28(33)18-15-23-8-3-1-4-9-23/h1,3-4,7-9,12-19,26H,2,5-6,10-11,20-22H2
InChi Info:
AuxInfo=1/0/N:1,33,2,6,32,34,27,3,5,31,35,26,18,22,7,19,21,8,28,16,24,12,4,17,20,30,25,9,13,23,15,11,10,14,29/E:(3,4)(5,6)(8,9)(10,11)(13,14)(16,17)/rA:35nCCCCCCCCCONCCONCCCCCCCFCCCCCSCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;s12;d13;s13;s15;s16;s17;d18;s19;d20;d17s21;s20;s15;s24;d25;s26;d27;s25s28;s11;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H31FN2O2S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4063 |
Area: | 692.313 |
Solvation: | -4.90153 |
Coulombic: | -40.8273 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 490.633 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.63 |
LogP (Chemaxon): | 5.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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