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Chemical ID: 5984159

CCC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)Cl)NC(=O)c3cccc(c3)C(F)(F)F

Chemical ID:

5984159

Name [?]:

N-[1-[[5-(3-chlorophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-methyl-butyl]-3-(trifluoromethyl)benzamide

SMILES [?]:

CCC(C)C(C(=O)Nc1nnc(s1)c2cccc(c2)Cl)NC(=O)c3cccc(c3)C(F)(F)F

InChi [?]:

InChI=1/C22H20ClF3N4O2S/c1-3-12(2)17(27-18(31)13-6-4-8-15(10-13)22(24,25)26)19(32)28-21-30-29-20(33-21)14-7-5-9-16(23)11-14/h4-12,17H,3H2,1-2H3,(H,27,31)(H,28,30,32)

InChi Info:

AuxInfo=1/1/N:1,4,2,26,16,25,15,27,17,29,19,3,24,14,28,18,5,22,6,12,9,30,20,31,32,33,21,8,11,10,23,7,13/E:(24,25,26)/rA:33cCCCCCCONCNNCSCCCCCCClNCOCCCCCCCFFF/rB:s1;s2;s3;s3;s5;d6;s6;s8;d9;s10;d11;s9s12;s12;s14;d15;s16;d17;d14s18;s18;s5;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₀ClF₃N₄O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	2

ZAP Information [?]

Total:	13.6445
Area:	711.526
Solvation:	-4.14366
Coulombic:	-68.7401

Bond Count [?]

All:	35
Single:	25
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	496.934
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	6.65
LogP (Chemaxon):	5.45

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value