[4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

C22H21F2N5O — CID 163385607

IUPAC[4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2ccc(CF)nc2)CC1
InChIInChI=1S/C22H21F2N5O/c23-13-17-4-3-16(14-27-17)12-22(24)6-10-29(11-7-22)21(30)18-2-1-8-26-20(18)19-5-9-25-15-28-19/h1-5,8-9,14-15H,6-7,10-13H2
InChIKeyMHKJQORSYHDZBH-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.59
Rot. Bonds5

About [4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone

[4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (PubChem CID 163385607) has the molecular formula C22H21F2N5O and a molecular weight of 409.44 g/mol. Its IUPAC name is [4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
PubChem CID163385607
Molecular FormulaC22H21F2N5O
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Name[4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2ccc(CF)nc2)CC1
InChIInChI=1S/C22H21F2N5O/c23-13-17-4-3-16(14-27-17)12-22(24)6-10-29(11-7-22)21(30)18-2-1-8-26-20(18)19-5-9-25-15-28-19/h1-5,8-9,14-15H,6-7,10-13H2
InChIKeyMHKJQORSYHDZBH-UHFFFAOYSA-N
XLogP3.59
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone (CID 163385607) is [4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is O=C(c1cccnc1-c1ccncn1)N1CCC(F)(Cc2ccc(CF)nc2)CC1.
What is the InChIKey of [4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
The InChIKey is MHKJQORSYHDZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O/c23-13-17-4-3-16(14-27-17)12-22(24)6-10-29(11-7-22)21(30)18-2-1-8-26-20(18)19-5-9-25-15-28-19/h1-5,8-9,14-15H,6-7,10-13H2.
What are the key properties of [4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone?
[4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone has a molecular weight of 409.44 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyrimidin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 163385607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).