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Chemical ID: 6913812
Chemical ID:
6913812
Name [?]:
N-[2-[1-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]-prop-1-enyl]amino-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]-propyl]propanamide
SMILES [?]:
CCC(=O)NCC(Cc1ccc(cc1)OCCc2c(oc(n2)c3ccccc3)C)NC(=CC(=O)c4ccc(cc4)C(F)(F)F)C
InChi [?]:
InChI=1/C35H36F3N3O4/c1-4-33(43)39-22-29(40-23(2)20-32(42)26-12-14-28(15-13-26)35(36,37)38)21-25-10-16-30(17-11-25)44-19-18-31-24(3)45-34(41-31)27-8-6-5-7-9-27/h5-17,20,29,40H,4,18-19,21-22H2,1-3H3,(H,39,43)
InChi Info:
AuxInfo=1/1/N:1,45,29,2,26,25,27,24,28,10,14,36,40,37,39,11,13,17,16,32,8,6,31,19,9,35,23,38,7,12,18,33,3,21,41,42,43,44,5,30,22,34,4,15,20/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(36,37,38)/rA:45cCCCONCCCCCCCCCOCCCCOCNCCCCCCCNCCCOCCCCCCCFFFC/rB:s1;s2;d3;s3;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;s16;s17;d18;s19;s20;s18d21;s21;s23;d24;s25;d26;d23s27;s19;s7;s30;w31;s32;d33;s33;s35;d36;s37;d38;d35s39;s38;s41;s41;s41;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C35H36F3N3O4 |
All Atoms: | 81 |
Heavy Atoms: | 45 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.6446 |
Area: | 903.827 |
Solvation: | -6.95106 |
Coulombic: | -80.7836 |
Bond Count [?]
All: | 48 |
Single: | 34 |
Double: | 14 |
Rotors: | 16 |
Chiral: | 1 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 619.673 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 6.81 |
LogP (Chemaxon): | 5.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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