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Chemical ID: 5881519

CCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)F)c3ccccc3)C(=O)c4cccc(c4)Cl

Chemical ID:

5881519

Name [?]:

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

SMILES [?]:

CCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)F)c3ccccc3)C(=O)c4cccc(c4)Cl

InChi [?]:

InChI=1/C28H26ClFN4O2/c1-2-3-16-33(28(36)21-10-7-11-22(29)17-21)19-27(35)31-26-18-25(20-8-5-4-6-9-20)32-34(26)24-14-12-23(30)13-15-24/h4-15,17-18H,2-3,16,19H2,1H3,(H,31,35)

InChi Info:

AuxInfo=1/1/N:1,2,3,25,24,26,32,23,27,31,33,17,19,16,20,4,35,11,6,22,30,34,18,15,12,10,7,28,36,21,9,13,5,14,8,29/E:(5,6)(8,9)(12,13)(14,15)/rA:36nCCCCNCCONCCCNNCCCCCCFCCCCCCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s12;s22;d23;s24;d25;d22s26;s5;d28;s28;s30;d31;s32;d33;d30s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₆ClFN₄O₂
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	14.161
Area:	761.401
Solvation:	-4.87404
Coulombic:	-49.7341

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	504.983
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	6.93
LogP (Chemaxon):	6.12

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