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Chemical ID: 5874793
Chemical ID:
5874793
Name [?]:
1-(4-methoxyphenyl)-3-[3-[phenyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]propyl]urea
SMILES [?]:
COc1ccc(cc1)NC(=O)NCCCN(c2ccccc2)C(=O)Nc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C25H25F3N4O3/c1-35-22-13-11-19(12-14-22)30-23(33)29-15-6-16-32(21-9-3-2-4-10-21)24(34)31-20-8-5-7-18(17-20)25(26,27)28/h2-5,7-14,17H,6,15-16H2,1H3,(H,31,34)(H2,29,30,33)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,28,14,29,27,18,22,5,7,4,8,13,15,31,30,6,26,17,3,10,23,32,33,34,35,12,9,25,16,11,24,2/E:(3,4)(9,10)(11,12)(13,14)(26,27,28)/rA:35nCOCCCCCCNCONCCCNCCCCCCCONCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s16;d23;s23;s25;s26;d27;s28;d29;d26s30;s30;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H25F3N4O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3144 |
Area: | 735.255 |
Solvation: | -5.06699 |
Coulombic: | -91.6566 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 486.486 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 4.53 |
LogP (Chemaxon): | 5.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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