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Chemical ID: 6023410
Chemical ID:
6023410
Name [?]:
N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-N-(2-pyrrolidin-1-ylethyl)butanamide
SMILES [?]:
CCCC(=O)N(CCN1CCCC1)CC(=O)N(Cc2ccc(cc2)F)Cc3cccs3
InChi [?]:
InChI=1/C24H32FN3O2S/c1-2-6-23(29)27(15-14-26-12-3-4-13-26)19-24(30)28(18-22-7-5-16-31-22)17-20-8-10-21(25)11-9-20/h5,7-11,16H,2-4,6,12-15,17-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,12,29,3,28,20,24,21,23,10,13,8,7,30,18,26,14,19,22,27,4,15,25,9,6,17,5,16,31/E:(3,4)(8,9)(10,11)(12,13)/rA:31nCCCCONCCNCCCCCCONCCCCCCCFCCCCCS/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s10;s11;s9s12;s6;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s22;s17;s26;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H32FN3O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.789 |
Area: | 676.816 |
Solvation: | -5.13137 |
Coulombic: | -42.3032 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 445.594 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.99 |
LogP (Chemaxon): | 3.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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