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Chemical ID: 6038911

c1ccc(cc1)CCN(CCC(=O)NCc2ccc(cc2)F)C(=O)c3cnccn3

Chemical ID:

6038911

Name [?]:

N-[2-[(4-fluorophenyl)methylcarbamoyl]ethyl]-N-phenethyl-pyrazine-2-carboxamide

SMILES [?]:

c1ccc(cc1)CCN(CCC(=O)NCc2ccc(cc2)F)C(=O)c3cnccn3

InChi [?]:

InChI=1/C23H23FN4O2/c24-20-8-6-19(7-9-20)16-27-22(29)11-15-28(14-10-18-4-2-1-3-5-18)23(30)21-17-25-12-13-26-21/h1-9,12-13,17H,10-11,14-16H2,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,17,21,18,20,7,11,28,29,8,10,15,26,4,16,19,25,12,23,22,27,30,14,9,13,24/E:(2,3)(4,5)(6,7)(8,9)/rA:30nCCCCCCCCNCCCONCCCCCCCFCOCCNCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s19;s9;d23;s23;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃FN₄O₂
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	11.876
Area:	653.709
Solvation:	-4.46669
Coulombic:	-54.3141

Bond Count [?]

All:	32
Single:	21
Double:	11
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	406.453
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.71
LogP (Chemaxon):	2.02

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