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Chemical ID: 7159553
Chemical ID:
7159553
Name [?]:
N-[1-(1-adamantyl)ethyl]-3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-propanamide
SMILES [?]:
CC(C12CC3CC(C1)CC(C3)C2)NC(=O)CCn4c(c(c(n4)C(F)(F)F)Cl)C5CC5
InChi [?]:
InChI=1/C22H29ClF3N3O/c1-12(21-9-13-6-14(10-21)8-15(7-13)11-21)27-17(30)4-5-29-19(16-2-3-16)18(23)20(28-29)22(24,25)26/h12-16H,2-11H2,1H3,(H,27,30)
InChi Info:
AuxInfo=1/1/N:1,29,30,16,17,6,9,11,8,4,12,2,7,5,10,28,14,20,19,21,3,23,27,24,25,26,13,22,18,15/E:(2,3)(6,7,8)(9,10,11)(13,14,15)(24,25,26)/rA:30cCCCCCCCCCCCCNCOCCNCCCNCFFFClCCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s7;s9;s5s10;s3s10;s2;s13;d14;s14;s16;s17;s18;d19;s20;s18d21;s21;s23;s23;s23;s20;s19;s28;s28s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H29ClF3N3O |
All Atoms: | 59 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8634 |
Area: | 618.448 |
Solvation: | -2.59779 |
Coulombic: | -45.8337 |
Bond Count [?]
All: | 34 |
Single: | 31 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 443.933 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.9 |
LogP (Chemaxon): | 4.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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