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Chemical ID: 4113606
Chemical ID:
4113606
Name [?]:
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-benzamide
SMILES [?]:
c1ccc2c(c1)CCN(C2)Cc3ccc(cc3)C(=O)Nc4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C24H21F3N2O/c25-24(26,27)21-6-3-7-22(14-21)28-23(30)19-10-8-17(9-11-19)15-29-13-12-18-4-1-2-5-20(18)16-29/h1-11,14H,12-13,15-16H2,(H,28,30)
InChi Info:
AuxInfo=1/1/N:1,2,23,6,3,24,22,13,17,14,16,7,8,26,11,10,12,5,15,4,25,21,18,27,28,29,30,20,9,19/E:(8,9)(10,11)(25,26,27)/rA:30cCCCCCCCCNCCCCCCCCCONCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21F3N2O |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8661 |
Area: | 612.824 |
Solvation: | -3.45446 |
Coulombic: | -47.6136 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 410.432 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.22 |
LogP (Chemaxon): | 5.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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