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Chemical ID: 3938078
Chemical ID:
3938078
Name [?]:
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(9-cyclopropyl-9-azabicyclo[3.3.1]non-7-yl)-urea
SMILES [?]:
c1cc(c(cc1NC(=O)NC2CC3CCCC(C2)N3C4CC4)C(F)(F)F)Cl
InChi [?]:
InChI=1/C19H23ClF3N3O/c20-17-7-4-11(10-16(17)19(21,22)23)24-18(27)25-12-8-14-2-1-3-15(9-12)26(14)13-5-6-13/h4,7,10,12-15H,1-3,5-6,8-9H2,(H2,24,25,27)
InChi Info:
AuxInfo=1/1/N:15,14,16,1,21,22,2,12,18,5,6,11,20,13,17,4,3,8,23,27,24,25,26,7,10,19,9/E:(2,3)(5,6)(8,9)(14,15)(21,22,23)/rA:27cCCCCCCNCONCCCCCCCCNCCCCFFFCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s8;s10;s11;s12;s13;s14;s15;s16;s11s17;s13s17;s19;s20;s20s21;s4;s23;s23;s23;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23ClF3N3O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.4619 |
Area: | 568.153 |
Solvation: | -2.74191 |
Coulombic: | -57.6547 |
Bond Count [?]
All: | 30 |
Single: | 26 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 401.853 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.34 |
LogP (Chemaxon): | 3.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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