2-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]ethanol

C31H37F2N3O2 — CID 150850550

IUPAC2-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]ethanol
SMILESCc1cc(C2CCN(CCO)CC2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCCCC2)n1
InChIInChI=1S/C31H37F2N3O2/c1-22-18-24(23-10-14-35(15-11-23)16-17-37)8-9-25(22)21-38-31-27(19-26(32)20-28(31)33)29-6-5-7-30(34-29)36-12-3-2-4-13-36/h5-9,18-20,23,37H,2-4,10-17,21H2,1H3
InChIKeyKPXXKOQNPSJOGJ-UHFFFAOYSA-N
MW521.65 g/mol
LogP6.08
Rot. Bonds8

About 2-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]ethanol

2-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]ethanol (PubChem CID 150850550) has the molecular formula C31H37F2N3O2 and a molecular weight of 521.65 g/mol. Its IUPAC name is 2-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]ethanol
PubChem CID150850550
Molecular FormulaC31H37F2N3O2
Molecular Weight521.65 g/mol
Exact Mass521.29
IUPAC Name2-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]ethanol
SMILESCc1cc(C2CCN(CCO)CC2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCCCC2)n1
InChIInChI=1S/C31H37F2N3O2/c1-22-18-24(23-10-14-35(15-11-23)16-17-37)8-9-25(22)21-38-31-27(19-26(32)20-28(31)33)29-6-5-7-30(34-29)36-12-3-2-4-13-36/h5-9,18-20,23,37H,2-4,10-17,21H2,1H3
InChIKeyKPXXKOQNPSJOGJ-UHFFFAOYSA-N
XLogP6.08
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.65
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]ethanol?
The IUPAC name of 2-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]ethanol (CID 150850550) is 2-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]ethanol is Cc1cc(C2CCN(CCO)CC2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCCCC2)n1.
What is the InChIKey of 2-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]ethanol?
The InChIKey is KPXXKOQNPSJOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O2/c1-22-18-24(23-10-14-35(15-11-23)16-17-37)8-9-25(22)21-38-31-27(19-26(32)20-28(31)33)29-6-5-7-30(34-29)36-12-3-2-4-13-36/h5-9,18-20,23,37H,2-4,10-17,21H2,1H3.
What are the key properties of 2-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]ethanol?
2-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]ethanol has a molecular weight of 521.65 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 150850550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).