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Chemical ID: 3936573
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 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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