Chemical ID: 6839071

Cc1c2c(ncn(c2=O)CC(=O)Nc3ccccc3C(F)(F)F)sc1C(=O)OC(C)C
Chemical ID:
6839071
Name [?]:
isopropyl 9-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]carbamoylmethyl]-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
Cc1c2c(ncn(c2=O)CC(=O)Nc3ccccc3C(F)(F)F)sc1C(=O)OC(C)C
InChi [?]:
InChI=1/C20H18F3N3O4S/c1-10(2)30-19(29)16-11(3)15-17(31-16)24-9-26(18(15)28)8-14(27)25-13-7-5-4-6-12(13)20(21,22)23/h4-7,9-10H,8H2,1-3H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:30,31,1,17,16,18,15,10,6,29,2,19,14,11,3,25,4,8,26,20,21,22,23,5,13,7,12,9,27,28,24/E:(1,2)(21,22,23)/rA:31nCCCCNCNCOCCONCCCCCCCFFFSCCOOCCC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s20;s20;s4;d2s24;s25;d26;s26;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18F3N3O4S
All Atoms:49
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.3776
Area:633.021
Solvation:-4.44795
Coulombic:-80.4673
Bond Count [?]
All:33
Single:24
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:453.436
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.4
LogP (Chemaxon):3.44

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Descriptor Annotations

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