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Chemical ID: 6024820
Chemical ID:
6024820
Name [?]:
3-chloro-N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-2,2-dimethyl-N-propyl-propanamide
SMILES [?]:
CCCN(CC(=O)N(Cc1ccc(cc1)F)Cc2c(ccs2)C)C(=O)C(C)(C)CCl
InChi [?]:
InChI=1/C23H30ClFN2O2S/c1-5-11-26(22(29)23(3,4)16-24)15-21(28)27(14-20-17(2)10-12-30-20)13-18-6-8-19(25)9-7-18/h6-10,12H,5,11,13-16H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,23,27,28,2,11,15,12,14,20,3,21,9,17,5,29,19,10,13,18,6,24,26,30,16,4,8,7,25,22/E:(3,4)(6,7)(8,9)/rA:30nCCCNCCONCCCCCCCFCCCCCSCCOCCCCCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;s17;d18;s19;d20;s18s21;s19;s4;d24;s24;s26;s26;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H30ClFN2O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6882 |
Area: | 641.735 |
Solvation: | -4.35517 |
Coulombic: | -38.988 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 453.014 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.82 |
LogP (Chemaxon): | 5.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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