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Chemical ID: 6024958
Chemical ID:
6024958
Name [?]:
3-fluoro-N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-N-(tetrahydrofuran-2-ylmethyl)benzamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccc(cc2)F)C(=O)CN(CC3CCCO3)C(=O)c4cccc(c4)F
InChi [?]:
InChI=1/C27H28F2N2O3S/c1-19-11-13-35-25(19)17-30(15-20-7-9-22(28)10-8-20)26(32)18-31(16-24-6-3-12-34-24)27(33)21-4-2-5-23(29)14-21/h2,4-5,7-11,13-14,24H,3,6,12,15-18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,31,24,30,32,23,11,15,12,14,3,25,4,34,9,21,7,19,2,10,29,13,33,22,6,17,27,16,35,8,20,18,28,26,5/E:(7,8)(9,10)/rA:35cCCCCSCCNCCCCCCCFCOCNCCCCCOCOCCCCCCF/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s13;s8;d17;s17;s19;s20;s21;s22;s23;s24;s22s25;s20;d27;s27;s29;d30;s31;d32;d29s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28F2N2O3S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.58265 |
Area: | 658.354 |
Solvation: | -6.87621 |
Coulombic: | -49.9343 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 498.586 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.18 |
LogP (Chemaxon): | 4.31 |
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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