[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone

C16H21BrF2N4O2 — CID 155974138

IUPAC[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCOc1nc(N2CCC(C(=O)N3CCC(F)(F)CC3)CC2)ncc1Br
InChIInChI=1S/C16H21BrF2N4O2/c1-25-13-12(17)10-20-15(21-13)23-6-2-11(3-7-23)14(24)22-8-4-16(18,19)5-9-22/h10-11H,2-9H2,1H3
InChIKeyFFEFCQRESUJOCG-UHFFFAOYSA-N
MW419.27 g/mol
LogP2.72
Rot. Bonds3

About [1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone

[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone (PubChem CID 155974138) has the molecular formula C16H21BrF2N4O2 and a molecular weight of 419.27 g/mol. Its IUPAC name is [1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone
PubChem CID155974138
Molecular FormulaC16H21BrF2N4O2
Molecular Weight419.27 g/mol
Exact Mass418.08
IUPAC Name[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone
SMILESCOc1nc(N2CCC(C(=O)N3CCC(F)(F)CC3)CC2)ncc1Br
InChIInChI=1S/C16H21BrF2N4O2/c1-25-13-12(17)10-20-15(21-13)23-6-2-11(3-7-23)14(24)22-8-4-16(18,19)5-9-22/h10-11H,2-9H2,1H3
InChIKeyFFEFCQRESUJOCG-UHFFFAOYSA-N
XLogP2.72
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-4-methoxypyrimidin-2-yl)-N-propan-2-ylpiperidine-4-carboxamide
CID 171992933
1-(5-bromo-4-methoxypyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide
CID 171690356
(4,4-difluoropiperidin-1-yl)-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]methanone
CID 155975803
5-bromo-4-methoxy-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 103746059
(4,4-difluoropiperidin-1-yl)-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]methanone
CID 155975856
5-bromo-4-methoxy-2-pyrrolidin-1-ylpyrimidine
CID 103726579
(4,4-difluoropiperidin-1-yl)-[1-[4-(dimethylamino)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 163345847
[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]methanol
CID 103726655
(4,4-difluoropiperidin-1-yl)-[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]methanone
CID 165431783
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]ethanone
CID 172881124
[1-(5-bromo-3-methyl-2-pyridinyl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 155974321
ethyl 4-(5-bromo-4-methoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 103726594

Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The IUPAC name of [1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone (CID 155974138) is [1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone.
What is the SMILES notation for [1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The canonical SMILES for [1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone is COc1nc(N2CCC(C(=O)N3CCC(F)(F)CC3)CC2)ncc1Br.
What is the InChIKey of [1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone?
The InChIKey is FFEFCQRESUJOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF2N4O2/c1-25-13-12(17)10-20-15(21-13)23-6-2-11(3-7-23)14(24)22-8-4-16(18,19)5-9-22/h10-11H,2-9H2,1H3.
What are the key properties of [1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone?
[1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone has a molecular weight of 419.27 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-4-methoxypyrimidin-2-yl)piperidin-4-yl]-(4,4-difluoropiperidin-1-yl)methanone is sourced from PubChem (CID 155974138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).