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Chemical ID: 5898603

Cc1ccc(c(c1)C)n2c(cc(n2)c3ccco3)C(=O)N4CCN(CC4)c5cccc(c5)C(F)(F)F

Chemical ID:

5898603

Name [?]:

[2-(2,4-dimethylphenyl)-5-(2-furyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-methanone

SMILES [?]:

Cc1ccc(c(c1)C)n2c(cc(n2)c3ccco3)C(=O)N4CCN(CC4)c5cccc(c5)C(F)(F)F

InChi [?]:

InChI=1/C27H25F3N4O2/c1-18-8-9-23(19(2)15-18)34-24(17-22(31-34)25-7-4-14-36-25)26(35)33-12-10-32(11-13-33)21-6-3-5-20(16-21)27(28,29)30/h3-9,14-17H,10-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,29,16,30,28,15,3,4,23,25,22,26,17,7,32,11,2,6,31,27,12,5,10,14,19,33,34,35,36,13,24,21,9,20,18/E:(10,11)(12,13)(28,29,30)/rA:36nCCCCCCCCNCCCNCCCCOCONCCNCCCCCCCCCFFF/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;d14;s15;d16;s14s17;s10;d19;s19;s21;s22;s23;s24;s21s25;s24;s27;d28;s29;d30;d27s31;s31;s33;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₅F₃N₄O₂
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	12.728
Area:	699.152
Solvation:	-4.75085
Coulombic:	-56.2209

Bond Count [?]

All:	40
Single:	29
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	494.508
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.68
LogP (Chemaxon):	5.72

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