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Chemical ID: 6023796
Chemical ID:
6023796
Name [?]:
2-fluoro-N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-N-(3-methoxypropyl)benzamide
SMILES [?]:
COCCCN(CC(=O)N(Cc1ccc(cc1)F)Cc2cccs2)C(=O)c3ccccc3F
InChi [?]:
InChI=1/C25H26F2N2O3S/c1-32-14-5-13-28(25(31)22-7-2-3-8-23(22)27)18-24(30)29(17-21-6-4-15-33-21)16-19-9-11-20(26)12-10-19/h2-4,6-12,15H,5,13-14,16-18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,29,30,22,4,21,28,31,13,17,14,16,5,3,23,11,19,7,12,15,20,27,32,8,25,18,33,6,10,9,26,2,24/E:(9,10)(11,12)/rA:33nCOCCCNCCONCCCCCCCFCCCCCSCOCCCCCCF/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s15;s10;s19;d20;s21;d22;s20s23;s6;d25;s25;s27;d28;s29;d30;d27s31;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H26F2N2O3S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.17614 |
Area: | 668.671 |
Solvation: | -7.54065 |
Coulombic: | -50.1123 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 472.548 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.85 |
LogP (Chemaxon): | 3.5 |
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
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Chemical Mix | Source | External ID | Descriptor | Value |
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