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Chemical ID: 5885467

Cc1ccccc1n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCOC)C(=O)Nc3cccc(c3)C(F)(F)F

Chemical ID:

5885467

Name [?]:

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

SMILES [?]:

Cc1ccccc1n2c(cc(n2)C(C)(C)C)NC(=O)CN(CCOC)C(=O)Nc3cccc(c3)C(F)(F)F

InChi [?]:

InChI=1/C27H32F3N5O3/c1-18-9-6-7-12-21(18)35-23(16-22(33-35)26(2,3)4)32-24(36)17-34(13-14-38-5)25(37)31-20-11-8-10-19(15-20)27(28,29)30/h6-12,15-16H,13-14,17H2,1-5H3,(H,31,37)(H,32,36)

InChi Info:

AuxInfo=1/1/N:1,14,15,16,25,4,5,31,3,32,30,6,22,23,34,10,20,2,33,29,7,11,9,18,26,13,35,36,37,38,28,17,12,21,8,19,27,24/E:(2,3,4)(28,29,30)/rA:38nCCCCCCCNCCCNCCCCNCOCNCCOCCONCCCCCCCFFF/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;s22;s23;s24;s21;d26;s26;s28;s29;d30;s31;d32;d29s33;s33;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₂F₃N₅O₃
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1084
Area:	769.571
Solvation:	-6.13087
Coulombic:	-82.5241

Bond Count [?]

All:	40
Single:	30
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	531.57
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.28
LogP (Chemaxon):	5.79

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