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Chemical ID: 5150101

CC(COC)NC(=O)c1cnn2c1NC(CC2C(F)(F)F)c3cccc(c3)OC

Chemical ID:

5150101

Name [?]:

N-(2-methoxy-1-methyl-ethyl)-4-(3-methoxyphenyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-diene-7-carboxamide

SMILES [?]:

CC(COC)NC(=O)c1cnn2c1NC(CC2C(F)(F)F)c3cccc(c3)OC

InChi [?]:

InChI=1/C19H23F3N4O3/c1-11(10-28-2)24-18(27)14-9-23-26-16(19(20,21)22)8-15(25-17(14)26)12-5-4-6-13(7-12)29-3/h4-7,9,11,15-16,25H,8,10H2,1-3H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,5,29,24,23,25,27,16,10,3,2,22,26,9,15,17,13,7,18,19,20,21,11,6,14,12,8,4,28/E:(20,21,22)/rA:29cCCCOCNCOCCNNCNCCCCFFFCCCCCCOC/rB:s1;s2;s3;s4;s2;s6;d7;s7;s9;d10;s11;d9s12;s13;s14;s15;s12s16;s17;s18;s18;s18;s15;s22;d23;s24;d25;d22s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₃F₃N₄O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	3

ZAP Information [?]

Total:	8.69703
Area:	605.453
Solvation:	-6.43928
Coulombic:	-70.235

Bond Count [?]

All:	31
Single:	25
Double:	6
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	412.406
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.67
LogP (Chemaxon):	2.15

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value