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Chemical ID: 7292682
Chemical ID:
7292682
Name [?]:
N-[2-methyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]carbonyl-propyl]benzamide
SMILES [?]:
CC(C)C(C(=O)N1CCN(CC1)c2ccc(cc2[N+](=O)[O-])C(F)(F)F)NC(=O)c3ccccc3
InChi [?]:
InChI=1/C23H25F3N4O4/c1-15(2)20(27-21(31)16-6-4-3-5-7-16)22(32)29-12-10-28(11-13-29)18-9-8-17(23(24,25)26)14-19(18)30(33)34/h3-9,14-15,20H,10-13H2,1-2H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,3,32,31,33,30,34,15,14,9,11,8,12,17,2,29,16,13,18,4,27,5,22,23,24,25,26,10,7,19,28,6,20,21/E:(1,2)(4,5)(6,7)(10,11)(12,13)(24,25,26)(33,34)/CRV:30.5/rA:34cCCCCCONCCNCCCCCCCCN+OO-CFFFNCOCCCCCC/rB:s1;s2;s2;s4;d5;s5;s7;s8;s9;s10;s7s11;s10;s13;d14;s15;d16;d13s17;s18;d19;s19;s16;s22;s22;s22;s4;s26;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25F3N4O4 |
All Atoms: | 59 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.78613 |
Area: | 663.583 |
Solvation: | -10.8034 |
Coulombic: | -74.1761 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 478.464 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.43 |
LogP (Chemaxon): | 4.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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