Chemical ID: 3936573

COc1cccc(c1)C(C(=O)NC2CCCC2)N(c3cccc(c3)C(F)(F)F)C(=O)C#C
Chemical ID:
3936573
Name [?]:
N-[cyclopentylcarbamoyl-(3-methoxyphenyl)-methyl]-N-[3-(trifluoromethyl)phenyl]-prop-2-ynamide
SMILES [?]:
COc1cccc(c1)C(C(=O)NC2CCCC2)N(c3cccc(c3)C(F)(F)F)C(=O)C#C
InChi [?]:
InChI=1/C24H23F3N2O3/c1-3-21(30)29(19-12-7-9-17(15-19)24(25,26)27)22(16-8-6-13-20(14-16)32-2)23(31)28-18-10-4-5-11-18/h1,6-9,12-15,18,22H,4-5,10-11H2,2H3,(H,28,31)
InChi Info:
AuxInfo=1/1/N:32,1,31,15,16,5,21,6,22,14,17,20,4,8,24,7,23,13,19,3,29,9,10,25,26,27,28,12,18,30,11,2/E:(4,5)(10,11)(25,26,27)/rA:32cCOCCCCCCCCONCCCCCNCCCCCCCFFFCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;s15;s13s16;s9;s18;s19;d20;s21;d22;d19s23;s23;s25;s25;s25;s18;d29;s29;t31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H23F3N2O3
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:10.3799
Area:632.631
Solvation:-5.43587
Coulombic:-68.3175
Bond Count [?]
All:34
Single:25
Double:8
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:444.446
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.54
LogP (Chemaxon):4.27

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Descriptor Annotations

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