3-(4-fluorophenyl)-6-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]hexanoic acid

C20H24F2N4O2 — CID 56994409

IUPAC3-(4-fluorophenyl)-6-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]hexanoic acid
SMILESO=C(O)CC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H24F2N4O2/c21-17-5-3-15(4-6-17)16(12-19(27)28)2-1-7-25-8-10-26(11-9-25)20-23-13-18(22)14-24-20/h3-6,13-14,16H,1-2,7-12H2,(H,27,28)
InChIKeyRGHUWEDUIFWGNE-UHFFFAOYSA-N
MW390.43 g/mol
LogP2.92
Rot. Bonds8

About 3-(4-fluorophenyl)-6-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]hexanoic acid

3-(4-fluorophenyl)-6-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]hexanoic acid (PubChem CID 56994409) has the molecular formula C20H24F2N4O2 and a molecular weight of 390.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-6-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]hexanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-6-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]hexanoic acid
PubChem CID56994409
Molecular FormulaC20H24F2N4O2
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Name3-(4-fluorophenyl)-6-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]hexanoic acid
SMILESO=C(O)CC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1
InChIInChI=1S/C20H24F2N4O2/c21-17-5-3-15(4-6-17)16(12-19(27)28)2-1-7-25-8-10-26(11-9-25)20-23-13-18(22)14-24-20/h3-6,13-14,16H,1-2,7-12H2,(H,27,28)
InChIKeyRGHUWEDUIFWGNE-UHFFFAOYSA-N
XLogP2.92
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol
CID 10020651
N-[1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]benzamide
CID 54386733
1-(4-chlorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol
CID 59144919
4-[4-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-ol
CID 10363230
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536
N-[1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazol-4-yl]propanamide
CID 59144916
2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxamide
CID 10026785
2-[4-[3-(4-fluorophenoxy)-3-phenylpropyl]piperazin-1-yl]pyrimidine
CID 58058011
1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55575073
benzyl 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate;hydrochloride
CID 172792056
4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
CID 57059266
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-6-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]hexanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-6-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]hexanoic acid (CID 56994409) is 3-(4-fluorophenyl)-6-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]hexanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-6-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]hexanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-6-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]hexanoic acid is O=C(O)CC(CCCN1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-6-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]hexanoic acid?
The InChIKey is RGHUWEDUIFWGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O2/c21-17-5-3-15(4-6-17)16(12-19(27)28)2-1-7-25-8-10-26(11-9-25)20-23-13-18(22)14-24-20/h3-6,13-14,16H,1-2,7-12H2,(H,27,28).
What are the key properties of 3-(4-fluorophenyl)-6-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]hexanoic acid?
3-(4-fluorophenyl)-6-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]hexanoic acid has a molecular weight of 390.43 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-6-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]hexanoic acid is sourced from PubChem (CID 56994409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).