2,6-dichloro-4-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]phenol

C22H20Cl2FN3O — CID 21186130

IUPAC2,6-dichloro-4-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]phenol
SMILESOc1c(Cl)cc(N2CCN(Cc3cncc(-c4ccc(F)cc4)c3)CC2)cc1Cl
InChIInChI=1S/C22H20Cl2FN3O/c23-20-10-19(11-21(24)22(20)29)28-7-5-27(6-8-28)14-15-9-17(13-26-12-15)16-1-3-18(25)4-2-16/h1-4,9-13,29H,5-8,14H2
InChIKeyMRSFGGHSDIURTH-UHFFFAOYSA-N
MW432.33 g/mol
LogP5.22
Rot. Bonds4

About 2,6-dichloro-4-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]phenol

2,6-dichloro-4-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]phenol (PubChem CID 21186130) has the molecular formula C22H20Cl2FN3O and a molecular weight of 432.33 g/mol. Its IUPAC name is 2,6-dichloro-4-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name2,6-dichloro-4-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]phenol
PubChem CID21186130
Molecular FormulaC22H20Cl2FN3O
Molecular Weight432.33 g/mol
Exact Mass431.10
IUPAC Name2,6-dichloro-4-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]phenol
SMILESOc1c(Cl)cc(N2CCN(Cc3cncc(-c4ccc(F)cc4)c3)CC2)cc1Cl
InChIInChI=1S/C22H20Cl2FN3O/c23-20-10-19(11-21(24)22(20)29)28-7-5-27(6-8-28)14-15-9-17(13-26-12-15)16-1-3-18(25)4-2-16/h1-4,9-13,29H,5-8,14H2
InChIKeyMRSFGGHSDIURTH-UHFFFAOYSA-N
XLogP5.22
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.33
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]phenol?
The IUPAC name of 2,6-dichloro-4-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]phenol (CID 21186130) is 2,6-dichloro-4-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]phenol.
What is the SMILES notation for 2,6-dichloro-4-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]phenol?
The canonical SMILES for 2,6-dichloro-4-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]phenol is Oc1c(Cl)cc(N2CCN(Cc3cncc(-c4ccc(F)cc4)c3)CC2)cc1Cl.
What is the InChIKey of 2,6-dichloro-4-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]phenol?
The InChIKey is MRSFGGHSDIURTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN3O/c23-20-10-19(11-21(24)22(20)29)28-7-5-27(6-8-28)14-15-9-17(13-26-12-15)16-1-3-18(25)4-2-16/h1-4,9-13,29H,5-8,14H2.
What are the key properties of 2,6-dichloro-4-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]phenol?
2,6-dichloro-4-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]phenol has a molecular weight of 432.33 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-[4-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]piperazin-1-yl]phenol is sourced from PubChem (CID 21186130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).