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Chemical ID: 5830353

COc1ccc(cc1)CNC(=O)C2CCN(CC2)Cc3c(cccc3Cl)F

Chemical ID:

5830353

Name [?]:

1-[(2-chloro-6-fluoro-phenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide

SMILES [?]:

COc1ccc(cc1)CNC(=O)C2CCN(CC2)Cc3c(cccc3Cl)F

InChi [?]:

InChI=1/C21H24ClFN2O2/c1-27-17-7-5-15(6-8-17)13-24-21(26)16-9-11-25(12-10-16)14-18-19(22)3-2-4-20(18)23/h2-8,16H,9-14H2,1H3,(H,24,26)

InChi Info:

AuxInfo=1/1/N:1,23,24,22,5,7,4,8,14,18,15,17,9,19,6,13,3,20,25,21,11,26,27,10,16,12,2/E:(5,6)(7,8)(9,10)(11,12)/rA:27nCOCCCCCCCNCOCCCNCCCCCCCCCClF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;s20;d21;s22;d23;d20s24;s25;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄ClFN₂O₂
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	10.6838
Area:	608.967
Solvation:	-4.54037
Coulombic:	-38.352

Bond Count [?]

All:	29
Single:	22
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	390.879
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.89
LogP (Chemaxon):	3.55

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