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Chemical ID: 5327483

Chemical ID:

5327483

Name [?]:

1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-butan-1-ol

SMILES [?]:

c1cc(ccc1C(CCCN2CCN(CC2)c3ncc(cn3)F)O)F

InChi [?]:

InChI=1/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2

InChi Info:

AuxInfo=1/0/N:9,8,1,5,2,4,10,12,16,13,15,19,21,6,3,20,7,17,25,23,18,22,11,14,24/E:(3,4)(5,6)(8,9)(10,11)(12,13)(21,22)/rA:25cCCCCCCCCCCNCCNCCCNCCCNFOF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s20;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₂F₂N₄O
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	1

ZAP Information [?]

Total:	8.94344
Area:	557.457
Solvation:	-4.993
Coulombic:	-48.2843

Bond Count [?]

All:	27
Single:	21
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	348.39
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.45
LogP (Chemaxon):	2.85

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