1-methylsulfonyl-3-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]pyrrolidin-3-ol

C16H24F3N5O3S — CID 126889883

IUPAC1-methylsulfonyl-3-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]pyrrolidin-3-ol
SMILESCS(=O)(=O)N1CCC(O)(CN2CCC(Nc3cc(C(F)(F)F)ncn3)CC2)C1
InChIInChI=1S/C16H24F3N5O3S/c1-28(26,27)24-7-4-15(25,10-24)9-23-5-2-12(3-6-23)22-14-8-13(16(17,18)19)20-11-21-14/h8,11-12,25H,2-7,9-10H2,1H3,(H,20,21,22)
InChIKeyWAKAAXHENCORJJ-UHFFFAOYSA-N
MW423.46 g/mol
LogP0.77
Rot. Bonds5

About 1-methylsulfonyl-3-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]pyrrolidin-3-ol

1-methylsulfonyl-3-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]pyrrolidin-3-ol (PubChem CID 126889883) has the molecular formula C16H24F3N5O3S and a molecular weight of 423.46 g/mol. Its IUPAC name is 1-methylsulfonyl-3-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-methylsulfonyl-3-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]pyrrolidin-3-ol
PubChem CID126889883
Molecular FormulaC16H24F3N5O3S
Molecular Weight423.46 g/mol
Exact Mass423.16
IUPAC Name1-methylsulfonyl-3-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]pyrrolidin-3-ol
SMILESCS(=O)(=O)N1CCC(O)(CN2CCC(Nc3cc(C(F)(F)F)ncn3)CC2)C1
InChIInChI=1S/C16H24F3N5O3S/c1-28(26,27)24-7-4-15(25,10-24)9-23-5-2-12(3-6-23)22-14-8-13(16(17,18)19)20-11-21-14/h8,11-12,25H,2-7,9-10H2,1H3,(H,20,21,22)
InChIKeyWAKAAXHENCORJJ-UHFFFAOYSA-N
XLogP0.77
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-methylsulfonyl-3-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]pyrrolidin-3-ol with MolForge

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Related Compounds

3-[[4-[[6-(dimethylamino)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1-methylsulfonylpiperidin-3-ol
CID 126888700
N-[1-(1,3,4-oxadiazol-2-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 126889764
1-[3-hydroxy-3-[[4-(pyrimidin-4-ylamino)piperidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 126887440
6-ethoxy-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]pyrimidin-4-amine
CID 133490993
N-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 171326775
N-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 171996026
N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 126876394
3-[[1-[(3-hydroxy-1-methylsulfonylpyrrolidin-3-yl)methyl]piperidin-4-yl]methyl]-6-propan-2-ylpyrimidin-4-one
CID 126942403
6-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]morpholin-3-one
CID 126889828
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 126889655
N-[1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 171995859
3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-1-methylsulfonylpyrrolidin-3-ol
CID 126912240

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of 1-methylsulfonyl-3-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]pyrrolidin-3-ol (CID 126889883) is 1-methylsulfonyl-3-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-methylsulfonyl-3-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for 1-methylsulfonyl-3-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]pyrrolidin-3-ol is CS(=O)(=O)N1CCC(O)(CN2CCC(Nc3cc(C(F)(F)F)ncn3)CC2)C1.
What is the InChIKey of 1-methylsulfonyl-3-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]pyrrolidin-3-ol?
The InChIKey is WAKAAXHENCORJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5O3S/c1-28(26,27)24-7-4-15(25,10-24)9-23-5-2-12(3-6-23)22-14-8-13(16(17,18)19)20-11-21-14/h8,11-12,25H,2-7,9-10H2,1H3,(H,20,21,22).
What are the key properties of 1-methylsulfonyl-3-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]pyrrolidin-3-ol?
1-methylsulfonyl-3-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]pyrrolidin-3-ol has a molecular weight of 423.46 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-3-[[4-[[6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-1-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 126889883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).