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Chemical ID: 5987232

c1ccc(cc1)CC2CCN(CC2)C(=O)c3cc(nn3c4ccc(cc4)F)c5ccccc5Cl

Chemical ID:

5987232

Name [?]:

(4-benzyl-1-piperidyl)-[5-(2-chlorophenyl)-2-(4-fluorophenyl)-pyrazol-3-yl]-methanone

SMILES [?]:

c1ccc(cc1)CC2CCN(CC2)C(=O)c3cc(nn3c4ccc(cc4)F)c5ccccc5Cl

InChi [?]:

InChI=1/C28H25ClFN3O/c29-25-9-5-4-8-24(25)26-19-27(33(31-26)23-12-10-22(30)11-13-23)28(34)32-16-14-21(15-17-32)18-20-6-2-1-3-7-20/h1-13,19,21H,14-18H2

InChi Info:

AuxInfo=1/0/N:1,2,6,30,31,3,5,29,32,23,25,22,26,9,13,10,12,7,17,4,8,24,21,28,33,18,16,14,34,27,19,11,20,15/E:(2,3)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:34nCCCCCCCCCCNCCCOCCCNNCCCCCCFCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;s8s12;s11;d14;s14;d16;s17;d18;s16s19;s20;s21;d22;s23;d24;d21s25;s24;s18;s28;d29;s30;d31;d28s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₅ClFN₃O
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	13.1529
Area:	680.516
Solvation:	-3.85996
Coulombic:	-30.1525

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	473.969
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	7.18
LogP (Chemaxon):	6.32

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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