[2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone

C22H27FN4O3S — CID 110248076

IUPAC[2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
SMILESCc1nc(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)ncc1C(=O)N1CCCCC1
InChIInChI=1S/C22H27FN4O3S/c1-16-20(22(28)26-11-3-2-4-12-26)14-24-21(25-16)17-6-5-13-27(15-17)31(29,30)19-9-7-18(23)8-10-19/h7-10,14,17H,2-6,11-13,15H2,1H3
InChIKeyBBAIBCTUXLTWSU-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.12
Rot. Bonds4

About [2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone

[2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone (PubChem CID 110248076) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is [2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
PubChem CID110248076
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name[2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
SMILESCc1nc(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)ncc1C(=O)N1CCCCC1
InChIInChI=1S/C22H27FN4O3S/c1-16-20(22(28)26-11-3-2-4-12-26)14-24-21(25-16)17-6-5-13-27(15-17)31(29,30)19-9-7-18(23)8-10-19/h7-10,14,17H,2-6,11-13,15H2,1H3
InChIKeyBBAIBCTUXLTWSU-UHFFFAOYSA-N
XLogP3.12
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
CID 110084764
[2-[1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
CID 110248101
[3-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 110248102
[4-methyl-2-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 95806769
2-methoxy-1-[3-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110248077
[5-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]-1H-pyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 124982796
4-[(3S)-3-[4-methyl-5-(piperidine-1-carbonyl)pyrimidin-2-yl]piperidin-1-yl]-4-oxobutanamide
CID 92639381
[4-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-2-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 92637769
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
cyclobutyl-[(3S)-3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92640304
cyclobutyl-[(3R)-3-[4-methyl-5-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-1-yl]methanone
CID 92640303
[2-[(3S)-1-[2-(4-fluorophenoxy)ethyl]piperidin-3-yl]-4-methylpyrimidin-5-yl]-morpholin-4-ylmethanone
CID 92639517

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone (CID 110248076) is [2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone is Cc1nc(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)ncc1C(=O)N1CCCCC1.
What is the InChIKey of [2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone?
The InChIKey is BBAIBCTUXLTWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-16-20(22(28)26-11-3-2-4-12-26)14-24-21(25-16)17-6-5-13-27(15-17)31(29,30)19-9-7-18(23)8-10-19/h7-10,14,17H,2-6,11-13,15H2,1H3.
What are the key properties of [2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone?
[2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone has a molecular weight of 446.55 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 110248076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).