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Chemical ID: 5882728

CCCCN(CC(=O)Nc1cc(nn1c2ccccc2)C(C)(C)C)C(=O)Nc3ccc(cc3)C(F)(F)F

Chemical ID:

5882728

Name [?]:

2-[butyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-phenyl-5-tert-butyl-pyrazol-3-yl)-acetamide

SMILES [?]:

CCCCN(CC(=O)Nc1cc(nn1c2ccccc2)C(C)(C)C)C(=O)Nc3ccc(cc3)C(F)(F)F

InChi [?]:

InChI=1/C27H32F3N5O2/c1-5-6-16-34(25(37)31-20-14-12-19(13-15-20)27(28,29)30)18-24(36)32-23-17-22(26(2,3)4)33-35(23)21-10-8-7-9-11-21/h7-15,17H,5-6,16,18H2,1-4H3,(H,31,37)(H,32,36)

InChi Info:

AuxInfo=1/1/N:1,22,23,24,2,3,18,17,19,16,20,30,32,29,33,4,11,6,31,28,15,12,10,7,25,21,34,35,36,37,27,9,13,5,14,8,26/E:(2,3,4)(8,9)(10,11)(12,13)(14,15)(28,29,30)/rA:37nCCCCNCCONCCCNNCCCCCCCCCCCONCCCCCCCFFF/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s12;s21;s21;s21;s5;d25;s25;s27;s28;d29;s30;d31;d28s32;s31;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₂F₃N₅O₂
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	14.8194
Area:	777.26
Solvation:	-4.61208
Coulombic:	-76.2499

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	515.571
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.59
LogP (Chemaxon):	6.69

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