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Chemical ID: 6185690

c1ccc(cc1)n2c(nnc2SCc3ccc(cc3)C(F)(F)F)CNC(=O)C45CC6CC(C4)CC(C6)C5

Chemical ID:

6185690

Name [?]:

N-[[4-phenyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]methyl]adamantane-1-carboxamide

SMILES [?]:

c1ccc(cc1)n2c(nnc2SCc3ccc(cc3)C(F)(F)F)CNC(=O)C45CC6CC(C4)CC(C6)C5

InChi [?]:

InChI=1/C28H29F3N4OS/c29-28(30,31)22-8-6-18(7-9-22)17-37-26-34-33-24(35(26)23-4-2-1-3-5-23)16-32-25(36)27-13-19-10-20(14-27)12-21(11-19)15-27/h1-9,19-21H,10-17H2,(H,32,36)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,15,19,16,18,31,34,36,33,29,37,24,13,14,32,30,35,17,4,8,26,11,28,20,21,22,23,25,9,10,7,27,12/E:(2,3)(4,5)(6,7)(8,9)(10,11,12)(13,14,15)(19,20,21)(29,30,31)/rA:37nCCCCCCNCNNCSCCCCCCCCFFFCNCOCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s11;s12;s13;s14;d15;s16;d17;d14s18;s17;s20;s20;s20;s8;s24;s25;d26;s26;s28;s29;s30;s31;s28s32;s32;s34;s30s35;s28s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₉F₃N₄OS
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	15.0605
Area:	730.124
Solvation:	-3.19256
Coulombic:	-55.434

Bond Count [?]

All:	42
Single:	33
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	526.617
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	8.41
LogP (Chemaxon):	5.94

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value