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Chemical ID: 6000955
Chemical ID:
6000955
Name [?]:
N-[(4-methylthiazol-2-yl)carbamoylmethyl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
SMILES [?]:
CCCN(CC(=O)Nc1nc(cs1)C)C(=O)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
InChi [?]:
InChI=1/C18H17F6N3O2S/c1-3-4-27(8-14(28)26-16-25-10(2)9-30-16)15(29)11-5-12(17(19,20)21)7-13(6-11)18(22,23)24/h5-7,9H,3-4,8H2,1-2H3,(H,25,26,28)
InChi Info:
AuxInfo=1/1/N:1,14,2,3,18,22,20,5,12,11,17,19,21,6,15,9,27,23,28,29,30,24,25,26,10,8,4,7,16,13/E:(5,6)(12,13)(17,18)(19,20,21,22,23,24)/rA:30nCCCNCCONCNCCSCCOCCCCCCCFFFCFFF/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s11;s4;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s23;s23;s19;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17F6N3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.09585 |
Area: | 588.741 |
Solvation: | -5.62268 |
Coulombic: | -78.0566 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 453.403 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.06 |
LogP (Chemaxon): | 4.28 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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