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Chemical ID: 7281684
Chemical ID:
7281684
Name [?]:
N-[(4-fluorophenyl)methyl]-N-methyl-3-nitro-4-(1-piperidyl)benzamide
SMILES [?]:
CN(Cc1ccc(cc1)F)C(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCCCC3
InChi [?]:
InChI=1/C20H22FN3O3/c1-22(14-15-5-8-17(21)9-6-15)20(25)16-7-10-18(19(13-16)24(26)27)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,24,26,5,9,14,6,8,15,23,27,18,3,4,13,7,16,17,11,10,2,22,19,12,20,21/E:(3,4)(5,6)(8,9)(11,12)(26,27)/CRV:24.5/rA:27nCNCCCCCCCFCOCCCCCCN+OO-NCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s2;d11;s11;s13;d14;s15;d16;d13s17;s17;d19;s19;s16;s22;s23;s24;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22FN3O3 |
All Atoms: | 49 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.17033 |
Area: | 565.767 |
Solvation: | -9.97384 |
Coulombic: | -38.1018 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 371.406 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.28 |
LogP (Chemaxon): | 4.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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