Chemical ID: 7159553

CC(C12CC3CC(C1)CC(C3)C2)NC(=O)CCn4c(c(c(n4)C(F)(F)F)Cl)C5CC5
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

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Descriptor Annotations

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