[1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone

C22H27FN4O — CID 53010274

IUPAC[1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)C2CCCN(c3ncc(-c4ccc(F)cc4)cn3)C2)CC1
InChIInChI=1S/C22H27FN4O/c1-16-8-11-26(12-9-16)21(28)18-3-2-10-27(15-18)22-24-13-19(14-25-22)17-4-6-20(23)7-5-17/h4-7,13-14,16,18H,2-3,8-12,15H2,1H3
InChIKeyZKJYFWVDAANIPF-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.76
Rot. Bonds3

About [1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone

[1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 53010274) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is [1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID53010274
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name[1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)C2CCCN(c3ncc(-c4ccc(F)cc4)cn3)C2)CC1
InChIInChI=1S/C22H27FN4O/c1-16-8-11-26(12-9-16)21(28)18-3-2-10-27(15-18)22-24-13-19(14-25-22)17-4-6-20(23)7-5-17/h4-7,13-14,16,18H,2-3,8-12,15H2,1H3
InChIKeyZKJYFWVDAANIPF-UHFFFAOYSA-N
XLogP3.76
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone (CID 53010274) is [1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)C2CCCN(c3ncc(-c4ccc(F)cc4)cn3)C2)CC1.
What is the InChIKey of [1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is ZKJYFWVDAANIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-16-8-11-26(12-9-16)21(28)18-3-2-10-27(15-18)22-24-13-19(14-25-22)17-4-6-20(23)7-5-17/h4-7,13-14,16,18H,2-3,8-12,15H2,1H3.
What are the key properties of [1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone?
[1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 382.48 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(4-fluorophenyl)pyrimidin-2-yl]piperidin-3-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 53010274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).