Chemical ID: 7292682

CC(C)C(C(=O)N1CCN(CC1)c2ccc(cc2[N+](=O)[O-])C(F)(F)F)NC(=O)c3ccccc3
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

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Descriptor Annotations

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