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Chemical ID: 4771268
Chemical ID:
4771268
Name [?]:
methyl 6-[[4-(trifluoromethyl)phenyl]carbamoyl]pyridine-3-carboxylate
SMILES [?]:
COC(=O)c1ccc(nc1)C(=O)Nc2ccc(cc2)C(F)(F)F
InChi [?]:
InChI=1/C15H11F3N2O3/c1-23-14(22)9-2-7-12(19-8-9)13(21)20-11-5-3-10(4-6-11)15(16,17)18/h2-8H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,6,16,18,15,19,7,10,5,17,14,8,11,3,20,21,22,23,9,13,12,4,2/E:(3,4)(5,6)(16,17,18)/rA:23nCOCOCCCCNCCONCCCCCCCFFF/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11F3N2O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.23584 |
Area: | 500.68 |
Solvation: | -3.28117 |
Coulombic: | -66.0491 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 324.255 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.69 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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