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Chemical ID: 6023842
Chemical ID:
6023842
Name [?]:
4-chloro-N-[[(4-fluorophenyl)methyl-(2-thienylmethyl)carbamoyl]methyl]-N-(tetrahydrofuran-2-ylmethyl)benzamide
SMILES [?]:
c1cc(sc1)CN(Cc2ccc(cc2)F)C(=O)CN(CC3CCCO3)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C26H26ClFN2O3S/c27-21-9-7-20(8-10-21)26(32)30(16-23-3-1-13-33-23)18-25(31)29(17-24-4-2-14-34-24)15-19-5-11-22(28)12-6-19/h2,4-12,14,23H,1,3,13,15-18H2
InChi Info:
AuxInfo=1/0/N:23,1,22,2,10,14,29,33,30,32,11,13,24,5,8,20,6,18,9,28,31,12,21,3,16,26,34,15,7,19,17,27,25,4/E:(5,6)(7,8)(9,10)(11,12)/rA:34cCCCSCCNCCCCCCCFCOCNCCCCCOCOCCCCCCCl/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s7;d16;s16;s18;s19;s20;s21;s22;s23;s21s24;s19;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26ClFN2O3S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.573 |
Area: | 665.741 |
Solvation: | -6.07051 |
Coulombic: | -47.4861 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 501.013 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.5 |
LogP (Chemaxon): | 4.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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