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Chemical ID: 7168731
Chemical ID:
7168731
Name [?]:
N-[1-(1-adamantyl)propyl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propanamide
SMILES [?]:
CCC(C12CC3CC(C1)CC(C3)C2)NC(=O)CCn4c(c(c(n4)C(F)(F)F)Cl)C
InChi [?]:
InChI=1/C21H29ClF3N3O/c1-3-16(20-9-13-6-14(10-20)8-15(7-13)11-20)26-17(29)4-5-28-12(2)18(22)19(27-28)21(23,24)25/h13-16H,3-11H2,1-2H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,29,2,17,18,7,10,12,9,5,13,20,8,6,11,3,15,21,22,4,24,28,25,26,27,14,23,19,16/E:(6,7,8)(9,10,11)(13,14,15)(23,24,25)/rA:29cCCCCCCCCCCCCCNCOCCNCCCNCFFFClC/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s8;s10;s6s11;s4s11;s3;s14;d15;s15;s17;s18;s19;d20;s21;s19d22;s22;s24;s24;s24;s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29ClF3N3O |
All Atoms: | 58 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5265 |
Area: | 605.888 |
Solvation: | -2.62068 |
Coulombic: | -45.6186 |
Bond Count [?]
All: | 32 |
Single: | 29 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 431.922 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.05 |
LogP (Chemaxon): | 4.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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