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Chemical ID: 6024771
Chemical ID:
6024771
Name [?]:
N-[[(4-fluorophenyl)methyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-4-phenyl-N-sec-butyl-benzamide
SMILES [?]:
CCC(C)N(CC(=O)N(Cc1ccc(cc1)F)Cc2c(ccs2)C)C(=O)c3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C32H33FN2O2S/c1-4-24(3)35(32(37)28-14-12-27(13-15-28)26-8-6-5-7-9-26)22-31(36)34(21-30-23(2)18-19-38-30)20-25-10-16-29(33)17-11-25/h5-19,24H,4,20-22H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,4,2,36,35,37,34,38,12,16,29,31,28,32,13,15,21,22,10,18,6,20,3,11,33,30,27,14,19,7,25,17,9,5,8,26,23/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:38cCCCCNCCONCCCCCCCFCCCCCSCCOCCCCCCCCCCCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s14;s9;s18;d19;s20;d21;s19s22;s20;s5;d25;s25;s27;d28;s29;d30;d27s31;s30;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H33FN2O2S |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.2961 |
Area: | 744.475 |
Solvation: | -4.31579 |
Coulombic: | -42.9457 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 528.681 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.85 |
LogP (Chemaxon): | 6.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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