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

C32H34F2N4O2 — CID 150527786

IUPAC3-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile
SMILESCc1cc(C2CCN(C(=O)CC#N)CC2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCCCC2)n1
InChIInChI=1S/C32H34F2N4O2/c1-22-18-24(23-11-16-38(17-12-23)31(39)10-13-35)8-9-25(22)21-40-32-27(19-26(33)20-28(32)34)29-6-5-7-30(36-29)37-14-3-2-4-15-37/h5-9,18-20,23H,2-4,10-12,14-17,21H2,1H3
InChIKeyIDEQMOANXFAOJY-UHFFFAOYSA-N
MW544.65 g/mol
LogP6.52
Rot. Bonds7

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

3-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 150527786) has the molecular formula C32H34F2N4O2 and a molecular weight of 544.65 g/mol. Its IUPAC name is 3-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID150527786
Molecular FormulaC32H34F2N4O2
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Name3-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile
SMILESCc1cc(C2CCN(C(=O)CC#N)CC2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCCCC2)n1
InChIInChI=1S/C32H34F2N4O2/c1-22-18-24(23-11-16-38(17-12-23)31(39)10-13-35)8-9-25(22)21-40-32-27(19-26(33)20-28(32)34)29-6-5-7-30(36-29)37-14-3-2-4-15-37/h5-9,18-20,23H,2-4,10-12,14-17,21H2,1H3
InChIKeyIDEQMOANXFAOJY-UHFFFAOYSA-N
XLogP6.52
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile (CID 150527786) is 3-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile is Cc1cc(C2CCN(C(=O)CC#N)CC2)ccc1COc1c(F)cc(F)cc1-c1cccc(N2CCCCC2)n1.
What is the InChIKey of 3-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is IDEQMOANXFAOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O2/c1-22-18-24(23-11-16-38(17-12-23)31(39)10-13-35)8-9-25(22)21-40-32-27(19-26(33)20-28(32)34)29-6-5-7-30(36-29)37-14-3-2-4-15-37/h5-9,18-20,23H,2-4,10-12,14-17,21H2,1H3.
What are the key properties of 3-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile?
3-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 544.65 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 150527786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).