Chemical ID: 6005036

CCN(CC)CCCC(C)N(CC(=O)Nc1cc(on1)C)C(=O)c2ccc(cc2)F
Chemical ID:
6005036
Name [?]:
N-(4-diethylamino-1-methyl-butyl)-4-fluoro-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]benzamide
SMILES [?]:
CCN(CC)CCCC(C)N(CC(=O)Nc1cc(on1)C)C(=O)c2ccc(cc2)F
InChi [?]:
InChI=1/C22H31FN4O3/c1-5-26(6-2)13-7-8-16(3)27(22(29)18-9-11-19(23)12-10-18)15-21(28)24-20-14-17(4)30-25-20/h9-12,14,16H,5-8,13,15H2,1-4H3,(H,24,25,28)
InChi Info:
AuxInfo=1/1/N:1,5,10,21,2,4,7,8,25,29,26,28,6,17,12,9,18,24,27,16,13,22,30,15,20,3,11,14,23,19/E:(1,2)(5,6)(9,10)(11,12)/rA:30cCCNCCCCCCCNCCONCCCONCCOCCCCCCF/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s9;s11;s12;d13;s13;s15;s16;d17;s18;d16s19;s18;s11;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H31FN4O3
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:10.9592
Area:647.386
Solvation:-5.22546
Coulombic:-50.1253
Bond Count [?]
All:31
Single:24
Double:7
Rotors:13
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:418.505
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.63
LogP (Chemaxon):2.51

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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