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Chemical ID: 5882243

CCN(CC(=O)Nc1cc(nn1c2ccc(cc2)F)C(C)(C)C)C(=O)c3ccc(cc3)C(C)(C)C

Chemical ID:

5882243

Name [?]:

N-ethyl-N-[[2-(4-fluorophenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-4-tert-butyl-benzamide

SMILES [?]:

CCN(CC(=O)Nc1cc(nn1c2ccc(cc2)F)C(C)(C)C)C(=O)c3ccc(cc3)C(C)(C)C

InChi [?]:

InChI=1/C28H35FN4O2/c1-8-32(26(35)19-9-11-20(12-10-19)27(2,3)4)18-25(34)30-24-17-23(28(5,6)7)31-33(24)22-15-13-21(29)14-16-22/h9-17H,8,18H2,1-7H3,(H,30,34)

InChi Info:

AuxInfo=1/1/N:1,33,34,35,21,22,23,2,27,31,28,30,15,17,14,18,9,4,26,29,16,13,10,8,5,24,32,20,19,7,11,3,12,6,25/E:(2,3,4)(5,6,7)(9,10)(11,12)(13,14)(15,16)/rA:35nCCNCCONCCCNNCCCCCCFCCCCCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s10;s20;s20;s20;s3;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₅FN₄O₂
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	13.6653
Area:	730.104
Solvation:	-4.58734
Coulombic:	-48.5588

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	478.602
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.23
LogP (Chemaxon):	6.31

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