Chemical ID: 6384596

COCCNC(=O)c1c(c2n(n1)C(CC(N2)c3ccccc3)C(F)(F)F)Cl
Chemical ID:
6384596
Name [?]:
9-chloro-N-(2-methoxyethyl)-3-phenyl-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-7,9-diene-8-carboxamide
SMILES [?]:
COCCNC(=O)c1c(c2n(n1)C(CC(N2)c3ccccc3)C(F)(F)F)Cl
InChi [?]:
InChI=1/C17H18ClF3N4O2/c1-27-8-7-22-16(26)14-13(18)15-23-11(10-5-3-2-4-6-10)9-12(17(19,20)21)25(15)24-14/h2-6,11-12,23H,7-9H2,1H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,18,22,4,3,14,17,15,13,9,8,10,6,23,27,24,25,26,5,16,12,11,7,2/E:(3,4)(5,6)(19,20,21)/rA:27cCOCCNCOCCCNNCCCNCCCCCCCFFFCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d8s11;s11;s13;s14;s10s15;s15;s17;d18;s19;d20;d17s21;s13;s23;s23;s23;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H18ClF3N4O2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:2
ZAP Information [?]
Total:9.35465
Area:583.247
Solvation:-5.22654
Coulombic:-65.9347
Bond Count [?]
All:29
Single:23
Double:6
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:402.798
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:3.83
LogP (Chemaxon):2.25

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Descriptor Annotations

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