Chemical ID: 7158198

CCOC(=O)c1cnn2c1NC(CC2C(F)(F)F)c3ccc(c(c3)C)C
Chemical ID:
7158198
Name [?]:
ethyl 4-(3,4-dimethylphenyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-diene-7-carboxylate
SMILES [?]:
CCOC(=O)c1cnn2c1NC(CC2C(F)(F)F)c3ccc(c(c3)C)C
InChi [?]:
InChI=1/C18H20F3N3O2/c1-4-26-17(25)13-9-22-24-15(18(19,20)21)8-14(23-16(13)24)12-6-5-10(2)11(3)7-12/h5-7,9,14-15,23H,4,8H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,25,2,21,20,24,13,7,22,23,19,6,12,14,10,4,15,16,17,18,8,11,9,5,3/E:(19,20,21)/rA:26cCCOCOCCNNCNCCCCFFFCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s10;s11;s12;s9s13;s14;s15;s15;s15;s12;s19;d20;s21;d22;d19s23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H20F3N3O2
All Atoms:46
Heavy Atoms:26
Chiral Atoms:2
ZAP Information [?]
Total:10.0794
Area:548.862
Solvation:-3.64212
Coulombic:-54.007
Bond Count [?]
All:28
Single:22
Double:6
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:367.366
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.31
LogP (Chemaxon):4.08

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Descriptor Annotations

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