(4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methanone

C16H22F2N4OS — CID 163358123

IUPAC(4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methanone
SMILESCSc1nccc(N2CCCC(C(=O)N3CCC(F)(F)CC3)C2)n1
InChIInChI=1S/C16H22F2N4OS/c1-24-15-19-7-4-13(20-15)22-8-2-3-12(11-22)14(23)21-9-5-16(17,18)6-10-21/h4,7,12H,2-3,5-6,8-11H2,1H3
InChIKeyYAOFHKQQBYNQBX-UHFFFAOYSA-N
MW356.44 g/mol
LogP2.67
Rot. Bonds3

About (4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methanone

(4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methanone (PubChem CID 163358123) 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-3-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methanone
PubChem CID163358123
Molecular FormulaC16H22F2N4OS
Molecular Weight356.44 g/mol
Exact Mass356.15
IUPAC Name(4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methanone
SMILESCSc1nccc(N2CCCC(C(=O)N3CCC(F)(F)CC3)C2)n1
InChIInChI=1S/C16H22F2N4OS/c1-24-15-19-7-4-13(20-15)22-8-2-3-12(11-22)14(23)21-9-5-16(17,18)6-10-21/h4,7,12H,2-3,5-6,8-11H2,1H3
InChIKeyYAOFHKQQBYNQBX-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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Related Compounds

9-(Cyclopropylmethyl)-1-methyl-4-[2-(methylthio)pyrimidin-4-yl]-1,4,9-triazaspiro[5.6]dodecan-10-one
CID 70783774
10-Ethyl-1-methyl-4-(2-methylsulfanylpyrimidin-4-yl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 72857891
2-Isobutyl-8-[2-(methylthio)-4-pyrimidinyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72864088
1-(4-Ethylpiperazin-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone
CID 53189247
1-(4-Butylpiperazin-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone
CID 53189258
1-(4-Acetylpiperazin-1-yl)-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]ethanone
CID 53189259
2-[1-[2-(Ethylamino)pyrimidin-4-yl]piperidin-4-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 53189292
2-{1-[2-(Methylamino)pyrimidin-4-YL]piperidin-4-YL}-1-(piperidin-1-YL)ethanone
CID 53189362
2-{1-[2-(Methylamino)pyrimidin-4-YL]piperidin-4-YL}-N-[3-(piperidin-1-YL)propyl]acetamide
CID 53189373
2-{1-[2-(Methylamino)-4-pyrimidinyl]-4-piperidyl}-N~1~-[3-(4-methylpiperidino)propyl]acetamide
CID 53189375
7-Isopropyl-2-[2-(methylthio)pyrimidin-4-yl]-2,7-diazaspiro[4.5]decan-6-one
CID 72887514
(5S)-1-ethyl-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-2-one
CID 97125444

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methanone (CID 163358123) is (4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methanone is CSc1nccc(N2CCCC(C(=O)N3CCC(F)(F)CC3)C2)n1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methanone?
The InChIKey is YAOFHKQQBYNQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N4OS/c1-24-15-19-7-4-13(20-15)22-8-2-3-12(11-22)14(23)21-9-5-16(17,18)6-10-21/h4,7,12H,2-3,5-6,8-11H2,1H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-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-3-yl]methanone is sourced from PubChem (CID 163358123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).