2-[4-[[4-(5-methylsulfonyl-2-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine

C23H29F3N4O3S — CID 66556631

IUPAC2-[4-[[4-(5-methylsulfonyl-2-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(C2CCC(OCC3CCN(c4ncc(C(F)(F)F)cn4)CC3)CC2)nc1
InChIInChI=1S/C23H29F3N4O3S/c1-34(31,32)20-6-7-21(27-14-20)17-2-4-19(5-3-17)33-15-16-8-10-30(11-9-16)22-28-12-18(13-29-22)23(24,25)26/h6-7,12-14,16-17,19H,2-5,8-11,15H2,1H3
InChIKeyXPKMLDISXXGTNL-UHFFFAOYSA-N
MW498.57 g/mol
LogP4.25
Rot. Bonds6

About 2-[4-[[4-(5-methylsulfonyl-2-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine

2-[4-[[4-(5-methylsulfonyl-2-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine (PubChem CID 66556631) has the molecular formula C23H29F3N4O3S and a molecular weight of 498.57 g/mol. Its IUPAC name is 2-[4-[[4-(5-methylsulfonyl-2-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[[4-(5-methylsulfonyl-2-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine
PubChem CID66556631
Molecular FormulaC23H29F3N4O3S
Molecular Weight498.57 g/mol
Exact Mass498.19
IUPAC Name2-[4-[[4-(5-methylsulfonyl-2-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine
SMILESCS(=O)(=O)c1ccc(C2CCC(OCC3CCN(c4ncc(C(F)(F)F)cn4)CC3)CC2)nc1
InChIInChI=1S/C23H29F3N4O3S/c1-34(31,32)20-6-7-21(27-14-20)17-2-4-19(5-3-17)33-15-16-8-10-30(11-9-16)22-28-12-18(13-29-22)23(24,25)26/h6-7,12-14,16-17,19H,2-5,8-11,15H2,1H3
InChIKeyXPKMLDISXXGTNL-UHFFFAOYSA-N
XLogP4.25
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-(5-methylsulfonyl-2-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine with MolForge

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Related Compounds

2-[4-[[4-(2-Methyl-6-methylsulfonylpyridin-3-yl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine
CID 66556985
5-[6-[2-(Benzenesulfonyl)propan-2-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 121428457
5-[6-(1-Methylsulfonylcyclohexyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 121428502
5-[6-(2-Methyl-1-methylsulfonylpropyl)-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 121428563
5-[6-[1-(Benzenesulfonyl)cyclopropyl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 121428564
2-(1-cyclohexylethoxy)-7-[3-(trifluoromethyl)pyridin-2-yl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 24782394
5-{2-Fluoro-4-[2-(tetrahydro-2H-pyran-4-ylsulfonyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}pyrimidin-2-amine
CID 90329820
5-Ethyl-2-[4-[[4-(2-fluoro-4-methylsulfonylphenyl)cyclohexyl]oxymethyl]piperidin-1-yl]pyrimidine
CID 60202672
5-(6-(2,6-Dimethylmorpholino)-4-(phenylsulfonyl)pyridin-2-yl)pyrimidin-2-amine
CID 146177500
5-Methylsulfonyl-4-phenyl-2-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
CID 3545799
2-{4-[4-(4-Methanesulfonylphenyl)butyl]piperidin-1-yl}-4-trifluoromethylpyrimidine
CID 16035656
N-methyl-4-(4-methylsulfonylphenyl)-N-(oxan-2-yl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 22018315

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(5-methylsulfonyl-2-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-[[4-(5-methylsulfonyl-2-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine (CID 66556631) is 2-[4-[[4-(5-methylsulfonyl-2-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-[[4-(5-methylsulfonyl-2-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-[[4-(5-methylsulfonyl-2-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine is CS(=O)(=O)c1ccc(C2CCC(OCC3CCN(c4ncc(C(F)(F)F)cn4)CC3)CC2)nc1.
What is the InChIKey of 2-[4-[[4-(5-methylsulfonyl-2-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine?
The InChIKey is XPKMLDISXXGTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O3S/c1-34(31,32)20-6-7-21(27-14-20)17-2-4-19(5-3-17)33-15-16-8-10-30(11-9-16)22-28-12-18(13-29-22)23(24,25)26/h6-7,12-14,16-17,19H,2-5,8-11,15H2,1H3.
What are the key properties of 2-[4-[[4-(5-methylsulfonyl-2-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine?
2-[4-[[4-(5-methylsulfonyl-2-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine has a molecular weight of 498.57 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(5-methylsulfonyl-2-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 66556631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).