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Chemical ID: 4037993

Chemical ID:

4037993

Name [?]:

N-(3-ethylphenyl)-4-(4-fluorophenyl)-piperazine-1-carboxamide

SMILES [?]:

CCc1cccc(c1)NC(=O)N2CCN(CC2)c3ccc(cc3)F

InChi [?]:

InChI=1/C19H22FN3O/c1-2-15-4-3-5-17(14-15)21-19(24)23-12-10-22(11-13-23)18-8-6-16(20)7-9-18/h3-9,14H,2,10-13H2,1H3,(H,21,24)

InChi Info:

AuxInfo=1/1/N:1,2,5,4,6,20,22,19,23,14,16,13,17,8,3,21,7,18,10,24,9,15,12,11/E:(6,7)(8,9)(10,11)(12,13)/rA:24nCCCCCCCCNCONCCNCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂FN₃O
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	9.87014
Area:	532.193
Solvation:	-3.43469
Coulombic:	-41.1448

Bond Count [?]

All:	26
Single:	19
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	327.396
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.93
LogP (Chemaxon):	4.55

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