Chemical ID: 4631754

CC1CCCC(N1C(=O)c2cc3n(n2)C(CC(N3)c4ccc(cc4)Cl)C(F)(F)F)C
Chemical ID:
4631754
Name [?]:
[3-(4-chlorophenyl)-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-7,9-dien-8-yl]-(2,6-dimethyl-1-piperidyl)-methanone
SMILES [?]:
CC1CCCC(N1C(=O)c2cc3n(n2)C(CC(N3)c4ccc(cc4)Cl)C(F)(F)F)C
InChi [?]:
InChI=1/C21H24ClF3N4O/c1-12-4-3-5-13(2)28(12)20(30)17-11-19-26-16(14-6-8-15(22)9-7-14)10-18(21(23,24)25)29(19)27-17/h6-9,11-13,16,18,26H,3-5,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,4,3,5,20,24,21,23,16,11,2,6,19,22,17,10,15,12,8,26,25,27,28,29,18,14,7,13,9/E:(1,2)(4,5)(6,7)(8,9)(12,13)(23,24,25)/rA:30cCCCCCCNCOCCCNNCCCNCCCCCCClCFFFC/rB:s1;s2;s3;s4;s5;s2s6;s7;d8;s8;s10;d11;s12;d10s13;s13;s15;s16;s12s17;s17;s19;d20;s21;d22;d19s23;s22;s15;s26;s26;s26;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H24ClF3N4O
All Atoms:30
Heavy Atoms:30
Chiral Atoms:4
ZAP Information [?]
Total:11.5945
Area:595.444
Solvation:-3.29158
Coulombic:-54.6666
Bond Count [?]
All:33
Single:27
Double:6
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:440.89
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.03
LogP (Chemaxon):4.21

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue