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Chemical ID: 6005877
Chemical ID:
6005877
Name [?]:
N-butyl-3-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)c4cccc(c4)F
InChi [?]:
InChI=1/C30H31F2N3O2/c1-2-3-16-35(30(37)23-7-6-8-26(32)18-23)21-29(36)34(20-22-11-13-25(31)14-12-22)17-15-24-19-33-28-10-5-4-9-27(24)28/h4-14,18-19,33H,2-3,15-17,20-21H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,18,19,33,32,34,17,20,23,27,24,26,11,4,10,36,13,21,6,22,31,12,25,35,16,15,7,29,28,37,14,9,5,8,30/E:(11,12)(13,14)/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;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H31F2N3O2 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4882 |
Area: | 739.455 |
Solvation: | -5.99818 |
Coulombic: | -54.1083 |
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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