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Chemical ID: 5898949

CC1CCN(CC1)c2ccc(cc2C(=O)N3CCCC3)NC(=O)C(c4ccccc4)Cl

Chemical ID:

5898949

Name [?]:

2-chloro-N-[4-(4-methyl-1-piperidyl)-3-pyrrolidin-1-ylcarbonyl-phenyl]-2-phenyl-acetamide

SMILES [?]:

CC1CCN(CC1)c2ccc(cc2C(=O)N3CCCC3)NC(=O)C(c4ccccc4)Cl

InChi [?]:

InChI=1/C25H30ClN3O2/c1-18-11-15-28(16-12-18)22-10-9-20(17-21(22)25(31)29-13-5-6-14-29)27-24(30)23(26)19-7-3-2-4-8-19/h2-4,7-10,17-18,23H,5-6,11-16H2,1H3,(H,27,30)

InChi Info:

AuxInfo=1/1/N:1,28,27,29,18,19,26,30,10,9,3,7,17,20,4,6,12,2,25,11,13,8,24,22,14,31,21,5,16,23,15/E:(3,4)(5,6)(7,8)(11,12)(13,14)(15,16)/rA:31cCCCCNCCCCCCCCCONCCCCNCOCCCCCCCCl/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;s14;s16;s17;s18;s16s19;s11;s21;d22;s22;s24;s25;d26;s27;d28;d25s29;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀ClN₃O₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	12.3356
Area:	670.734
Solvation:	-4.43278
Coulombic:	-45.3153

Bond Count [?]

All:	34
Single:	26
Double:	8
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	439.977
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.64
LogP (Chemaxon):	4.72

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