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Chemical ID: 6839071
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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