Chemical ID: 6022929

CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)c4cccc(c4)C(F)(F)F
Chemical ID:
6022929
Name [?]:
N-[(benzo[1,3]dioxol-5-ylmethyl-(2-thienylmethyl)carbamoyl)methyl]-N-isopropyl-3-(trifluoromethyl)benzamide
SMILES [?]:
CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)c4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C26H25F3N2O4S/c1-17(2)31(25(33)19-5-3-6-20(12-19)26(27,28)29)15-24(32)30(14-21-7-4-10-36-21)13-18-8-9-22-23(11-18)35-16-34-22/h3-12,17H,13-16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,29,22,28,30,21,11,12,23,15,32,9,19,5,17,2,10,27,31,20,13,14,6,25,33,34,35,36,8,4,7,26,18,16,24/E:(1,2)(27,28,29)/rA:36nCCCNCCONCCCCCCCOCOCCCCCSCOCCCCCCCFFF/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;s19;d20;s21;d22;s20s23;s4;d25;s25;s27;d28;s29;d30;d27s31;s31;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H25F3N2O4S
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:10.7214
Area:645.647
Solvation:-5.41972
Coulombic:-71.0059
Bond Count [?]
All:39
Single:29
Double:10
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:518.549
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.93
LogP (Chemaxon):4.65

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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