(4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]methanone

C16H22F2N4OS — CID 155975897

IUPAC(4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]methanone
SMILESCSc1nccc(N2CCC(C(=O)N3CCC(F)(F)CC3)CC2)n1
InChIInChI=1S/C16H22F2N4OS/c1-24-15-19-7-2-13(20-15)21-8-3-12(4-9-21)14(23)22-10-5-16(17,18)6-11-22/h2,7,12H,3-6,8-11H2,1H3
InChIKeyYEMZGJXOOUNOGX-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.67
Rot. Bonds3

About (4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]methanone

(4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]methanone (PubChem CID 155975897) has the molecular formula C16H22F2N4OS and a molecular weight of 356.44 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]methanone
PubChem CID155975897
Molecular FormulaC16H22F2N4OS
Molecular Weight356.44 g/mol
Exact Mass356.15
IUPAC Name(4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]methanone
SMILESCSc1nccc(N2CCC(C(=O)N3CCC(F)(F)CC3)CC2)n1
InChIInChI=1S/C16H22F2N4OS/c1-24-15-19-7-2-13(20-15)21-8-3-12(4-9-21)14(23)22-10-5-16(17,18)6-11-22/h2,7,12H,3-6,8-11H2,1H3
InChIKeyYEMZGJXOOUNOGX-UHFFFAOYSA-N
XLogP2.67
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]methanone (CID 155975897) is (4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]methanone is CSc1nccc(N2CCC(C(=O)N3CCC(F)(F)CC3)CC2)n1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]methanone?
The InChIKey is YEMZGJXOOUNOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N4OS/c1-24-15-19-7-2-13(20-15)21-8-3-12(4-9-21)14(23)22-10-5-16(17,18)6-11-22/h2,7,12H,3-6,8-11H2,1H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]methanone has a molecular weight of 356.44 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 155975897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).