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Chemical ID: 5986177

COc1ccc(cc1)n2c(cc(n2)c3ccc(cc3OC)OC)C(=O)NCc4cccc(c4)C(F)(F)F

Chemical ID:

5986177

Name [?]:

5-(2,4-dimethoxyphenyl)-2-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide

SMILES [?]:

COc1ccc(cc1)n2c(cc(n2)c3ccc(cc3OC)OC)C(=O)NCc4cccc(c4)C(F)(F)F

InChi [?]:

InChI=1/C27H24F3N3O4/c1-35-20-9-7-19(8-10-20)33-24(15-23(32-33)22-12-11-21(36-2)14-25(22)37-3)26(34)31-16-17-5-4-6-18(13-17)27(28,29)30/h4-15H,16H2,1-3H3,(H,31,34)

InChi Info:

AuxInfo=1/1/N:1,23,21,30,29,31,5,7,4,8,16,15,33,18,11,27,28,32,6,3,17,14,12,10,19,24,34,35,36,37,26,13,9,25,2,22,20/E:(7,8)(9,10)(28,29,30)/rA:37nCOCCCCCCNCCCNCCCCCCOCOCCONCCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s19;s20;s17;s22;s10;d24;s24;s26;s27;s28;d29;s30;d31;d28s32;s32;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄F₃N₃O₄
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2722
Area:	737.817
Solvation:	-8.17321
Coulombic:	-67.4887

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	511.492
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.82
LogP (Chemaxon):	4.65

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