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Chemical ID: 6005875
Chemical ID:
6005875
Name [?]:
N-butyl-2-fluoro-N-[[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]carbamoyl]methyl]benzamide
SMILES [?]:
CCCCN(CC(=O)N(CCc1c[nH]c2c1cccc2)Cc3ccc(cc3)F)C(=O)c4ccccc4F
InChi [?]:
InChI=1/C30H31F2N3O2/c1-2-3-17-35(30(37)26-9-4-6-10-27(26)32)21-29(36)34(20-22-12-14-24(31)15-13-22)18-16-23-19-33-28-11-7-5-8-25(23)28/h4-15,19,33H,2-3,16-18,20-21H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,33,18,34,19,17,32,35,20,23,27,24,26,11,4,10,13,21,6,22,12,25,16,31,36,15,7,29,28,37,14,9,5,8,30/E:(12,13)(14,15)/rA:37nCCCCNCCONCCCCNCCCCCCCCCCCCCFCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;s14;s12s15;d16;s17;d18;d15s19;s9;s21;s22;d23;s24;d25;d22s26;s25;s5;d29;s29;s31;d32;s33;d34;d31s35;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H31F2N3O2 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8191 |
Area: | 746.15 |
Solvation: | -6.8346 |
Coulombic: | -53.4299 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 503.583 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.2 |
LogP (Chemaxon): | 6.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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