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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).