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Chemical ID: 7156741
Chemical ID:
7156741
Name [?]:
3-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-tetrahydrofuran-2-ylethyl)propanamide
SMILES [?]:
CC(C1CCCO1)NC(=O)CCn2c(c(c(n2)C(F)(F)F)Br)C3CC3
InChi [?]:
InChI=1/C16H21BrF3N3O2/c1-9(11-3-2-8-25-11)21-12(24)6-7-23-14(10-4-5-10)13(17)15(22-23)16(18,19)20/h9-11H,2-8H2,1H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:1,5,4,24,25,11,12,6,2,23,3,9,15,14,16,18,22,19,20,21,8,17,13,10,7/E:(4,5)(18,19,20)/rA:25cCCCCCCONCOCCNCCCNCFFFBrCCC/rB:s1;s2;s3;s4;s5;s3s6;s2;s8;d9;s9;s11;s12;s13;d14;s15;s13d16;s16;s18;s18;s18;s15;s14;s23;s23s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H21BrF3N3O2 |
All Atoms: | 46 |
Heavy Atoms: | 25 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.1658 |
Area: | 560.867 |
Solvation: | -3.85592 |
Coulombic: | -52.0334 |
Bond Count [?]
All: | 27 |
Single: | 24 |
Double: | 3 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 424.256 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.74 |
LogP (Chemaxon): | 2.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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