Chemical ID: 7168731

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

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Descriptor Annotations

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