[4-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-2-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone

C22H27FN4O3S — CID 92637769

IUPAC[4-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-2-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ncc(C(=O)N2CCCC2)c(CC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C22H27FN4O3S/c1-16-24-15-20(22(28)26-10-2-3-11-26)21(25-16)14-17-8-12-27(13-9-17)31(29,30)19-6-4-18(23)5-7-19/h4-7,15,17H,2-3,8-14H2,1H3
InChIKeyZAVZXCFYFZSBSX-UHFFFAOYSA-N
MW446.55 g/mol
LogP2.80
Rot. Bonds5

About [4-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-2-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone

[4-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-2-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 92637769) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is [4-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-2-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-2-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID92637769
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name[4-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-2-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ncc(C(=O)N2CCCC2)c(CC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C22H27FN4O3S/c1-16-24-15-20(22(28)26-10-2-3-11-26)21(25-16)14-17-8-12-27(13-9-17)31(29,30)19-6-4-18(23)5-7-19/h4-7,15,17H,2-3,8-14H2,1H3
InChIKeyZAVZXCFYFZSBSX-UHFFFAOYSA-N
XLogP2.80
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylpyrimidin-5-yl]-piperidin-1-ylmethanone
CID 110248076
[4-methyl-2-[1-(1H-pyrazol-4-ylsulfonyl)piperidin-4-yl]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 95806769
ethyl 4-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 2921895
(4-fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid
CID 113083273
(2,4-dimethylpyrimidin-5-yl)-[3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]methanone
CID 56864739
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 3236130
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688
[2-(azepan-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739790
5-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid
CID 29095932
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422553

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-2-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-2-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone (CID 92637769) is [4-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-2-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-2-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-2-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone is Cc1ncc(C(=O)N2CCCC2)c(CC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1.
What is the InChIKey of [4-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-2-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZAVZXCFYFZSBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-16-24-15-20(22(28)26-10-2-3-11-26)21(25-16)14-17-8-12-27(13-9-17)31(29,30)19-6-4-18(23)5-7-19/h4-7,15,17H,2-3,8-14H2,1H3.
What are the key properties of [4-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-2-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
[4-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-2-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 446.55 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]methyl]-2-methylpyrimidin-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 92637769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).