1-[6-[4-(4-fluorophenoxy)phenyl]-4-piperazin-1-yl-2-pyridinyl]ethane-1,2-diol

C23H24FN3O3 — CID 66799551

IUPAC1-[6-[4-(4-fluorophenoxy)phenyl]-4-piperazin-1-yl-2-pyridinyl]ethane-1,2-diol
SMILESOCC(O)c1cc(N2CCNCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C23H24FN3O3/c24-17-3-7-20(8-4-17)30-19-5-1-16(2-6-19)21-13-18(27-11-9-25-10-12-27)14-22(26-21)23(29)15-28/h1-8,13-14,23,25,28-29H,9-12,15H2
InChIKeyMACWCJRKJIPQFL-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.12
Rot. Bonds6

About 1-[6-[4-(4-fluorophenoxy)phenyl]-4-piperazin-1-yl-2-pyridinyl]ethane-1,2-diol

1-[6-[4-(4-fluorophenoxy)phenyl]-4-piperazin-1-yl-2-pyridinyl]ethane-1,2-diol (PubChem CID 66799551) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 1-[6-[4-(4-fluorophenoxy)phenyl]-4-piperazin-1-yl-2-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[6-[4-(4-fluorophenoxy)phenyl]-4-piperazin-1-yl-2-pyridinyl]ethane-1,2-diol
PubChem CID66799551
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name1-[6-[4-(4-fluorophenoxy)phenyl]-4-piperazin-1-yl-2-pyridinyl]ethane-1,2-diol
SMILESOCC(O)c1cc(N2CCNCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C23H24FN3O3/c24-17-3-7-20(8-4-17)30-19-5-1-16(2-6-19)21-13-18(27-11-9-25-10-12-27)14-22(26-21)23(29)15-28/h1-8,13-14,23,25,28-29H,9-12,15H2
InChIKeyMACWCJRKJIPQFL-UHFFFAOYSA-N
XLogP3.12
TPSA77.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(4-fluorophenoxy)phenyl]-4-piperazin-1-yl-2-pyridinyl]ethane-1,2-diol?
The IUPAC name of 1-[6-[4-(4-fluorophenoxy)phenyl]-4-piperazin-1-yl-2-pyridinyl]ethane-1,2-diol (CID 66799551) is 1-[6-[4-(4-fluorophenoxy)phenyl]-4-piperazin-1-yl-2-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for 1-[6-[4-(4-fluorophenoxy)phenyl]-4-piperazin-1-yl-2-pyridinyl]ethane-1,2-diol?
The canonical SMILES for 1-[6-[4-(4-fluorophenoxy)phenyl]-4-piperazin-1-yl-2-pyridinyl]ethane-1,2-diol is OCC(O)c1cc(N2CCNCC2)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of 1-[6-[4-(4-fluorophenoxy)phenyl]-4-piperazin-1-yl-2-pyridinyl]ethane-1,2-diol?
The InChIKey is MACWCJRKJIPQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c24-17-3-7-20(8-4-17)30-19-5-1-16(2-6-19)21-13-18(27-11-9-25-10-12-27)14-22(26-21)23(29)15-28/h1-8,13-14,23,25,28-29H,9-12,15H2.
What are the key properties of 1-[6-[4-(4-fluorophenoxy)phenyl]-4-piperazin-1-yl-2-pyridinyl]ethane-1,2-diol?
1-[6-[4-(4-fluorophenoxy)phenyl]-4-piperazin-1-yl-2-pyridinyl]ethane-1,2-diol has a molecular weight of 409.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(4-fluorophenoxy)phenyl]-4-piperazin-1-yl-2-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 66799551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).