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Chemical ID: 6031370

COc1ccc(cc1)CN(Cc2cccc(c2)C(F)(F)F)Cc3nc(cs3)C(=O)N4CCCC4

Chemical ID:

6031370

Name [?]:

[2-[[(4-methoxyphenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]thiazol-4-yl]-pyrrolidin-1-yl-methanone

SMILES [?]:

COc1ccc(cc1)CN(Cc2cccc(c2)C(F)(F)F)Cc3nc(cs3)C(=O)N4CCCC4

InChi [?]:

InChI=1/C25H26F3N3O2S/c1-33-21-9-7-18(8-10-21)14-30(15-19-5-4-6-20(13-19)25(26,27)28)16-23-29-22(17-34-23)24(32)31-11-2-3-12-31/h4-10,13,17H,2-3,11-12,14-16H2,1H3

InChi Info:

AuxInfo=1/0/N:1,32,33,14,13,15,5,7,4,8,31,34,17,9,11,22,26,6,12,16,3,25,23,28,18,19,20,21,24,10,30,29,2,27/E:(2,3)(7,8)(9,10)(11,12)(26,27,28)/rA:34cCOCCCCCCCNCCCCCCCCFFFCCNCCSCONCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s18;s18;s10;s22;d23;s24;d25;s23s26;s25;d28;s28;s30;s31;s32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₆F₃N₃O₂S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	12.382
Area:	684.167
Solvation:	-4.72221
Coulombic:	-56.8185

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	489.554
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	4.61
LogP (Chemaxon):	4.6

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value