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Chemical ID: 6023649
Chemical ID:
6023649
Name [?]:
N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
SMILES [?]:
COCCN(CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2)C(=O)c3ccc(cc3)C(F)(F)F
InChi [?]:
InChI=1/C25H24F4N2O3S/c1-34-13-12-30(24(33)19-6-8-20(9-7-19)25(27,28)29)17-23(32)31(16-22-3-2-14-35-22)15-18-4-10-21(26)11-5-18/h2-11,14H,12-13,15-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,20,12,16,27,31,28,30,13,15,4,3,22,10,18,6,11,26,29,14,19,7,24,32,17,33,34,35,5,9,8,25,2,23/E:(4,5)(6,7)(8,9)(10,11)(27,28,29)/rA:35nCOCCNCCONCCCCCCCFCCCCCSCOCCCCCCCFFF/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;s9;s18;d19;s20;d21;s19s22;s5;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24F4N2O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.41767 |
Area: | 668.781 |
Solvation: | -7.30184 |
Coulombic: | -65.027 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 508.529 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.26 |
LogP (Chemaxon): | 4.19 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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