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

C23H22F2N4O — CID 163385652

IUPAC[4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncc1)N1CCC(F)(Cc2ccc(CF)nc2)CC1
InChIInChI=1S/C23H22F2N4O/c24-15-19-4-3-17(16-28-19)14-23(25)7-12-29(13-8-23)22(30)20-2-1-9-27-21(20)18-5-10-26-11-6-18/h1-6,9-11,16H,7-8,12-15H2
InChIKeyDFTKZTQRVWQBLF-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.20
Rot. Bonds5

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

[4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone (PubChem CID 163385652) has the molecular formula C23H22F2N4O and a molecular weight of 408.45 g/mol. Its IUPAC name is [4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
PubChem CID163385652
Molecular FormulaC23H22F2N4O
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name[4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1-c1ccncc1)N1CCC(F)(Cc2ccc(CF)nc2)CC1
InChIInChI=1S/C23H22F2N4O/c24-15-19-4-3-17(16-28-19)14-23(25)7-12-29(13-8-23)22(30)20-2-1-9-27-21(20)18-5-10-26-11-6-18/h1-6,9-11,16H,7-8,12-15H2
InChIKeyDFTKZTQRVWQBLF-UHFFFAOYSA-N
XLogP4.20
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-pyridin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone (CID 163385652) is [4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone is O=C(c1cccnc1-c1ccncc1)N1CCC(F)(Cc2ccc(CF)nc2)CC1.
What is the InChIKey of [4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone?
The InChIKey is DFTKZTQRVWQBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O/c24-15-19-4-3-17(16-28-19)14-23(25)7-12-29(13-8-23)22(30)20-2-1-9-27-21(20)18-5-10-26-11-6-18/h1-6,9-11,16H,7-8,12-15H2.
What are the key properties of [4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone?
[4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone has a molecular weight of 408.45 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-[[6-(fluoromethyl)-3-pyridinyl]methyl]piperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 163385652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).