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Chemical ID: 6031446

CC(C)CNC(=O)c1csc(n1)CN(Cc2ccc(cc2)F)Cc3cccc(c3)C(F)(F)F

Chemical ID:

6031446

Name [?]:

2-[[(4-fluorophenyl)methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-isobutyl-thiazole-4-carboxamide

SMILES [?]:

CC(C)CNC(=O)c1csc(n1)CN(Cc2ccc(cc2)F)Cc3cccc(c3)C(F)(F)F

InChi [?]:

InChI=1/C24H25F4N3OS/c1-16(2)11-29-23(32)21-15-33-22(30-21)14-31(12-17-6-8-20(25)9-7-17)13-18-4-3-5-19(10-18)24(26,27)28/h3-10,15-16H,11-14H2,1-2H3,(H,29,32)

InChi Info:

AuxInfo=1/1/N:1,3,26,25,27,17,21,18,20,29,4,15,23,13,9,2,16,24,28,19,8,11,6,30,22,31,32,33,5,12,14,7,10/E:(1,2)(6,7)(8,9)(26,27,28)/rA:33cCCCCNCOCCSCNCNCCCCCCCFCCCCCCCCFFF/rB:s1;s2;s2;s4;s5;d6;s6;d8;s9;s10;s8d11;s11;s13;s14;s15;s16;d17;s18;d19;d16s20;s19;s14;s23;s24;d25;s26;d27;d24s28;s28;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₅F₄N₃OS
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	13.4894
Area:	702.336
Solvation:	-4.06898
Coulombic:	-58.9325

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	479.535
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.29
LogP (Chemaxon):	5.63

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value