2-[4-[[4-(2-methyl-6-methylsulfonyl-3-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine

C24H31F3N4O3S — CID 66556985

IUPAC2-[4-[[4-(2-methyl-6-methylsulfonyl-3-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine
SMILESCc1nc(S(C)(=O)=O)ccc1C1CCC(OCC2CCN(c3ncc(C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C24H31F3N4O3S/c1-16-21(7-8-22(30-16)35(2,32)33)18-3-5-20(6-4-18)34-15-17-9-11-31(12-10-17)23-28-13-19(14-29-23)24(25,26)27/h7-8,13-14,17-18,20H,3-6,9-12,15H2,1-2H3
InChIKeyVHSFWDHDNNLUNB-UHFFFAOYSA-N
MW512.60 g/mol
LogP4.56
Rot. Bonds6

About 2-[4-[[4-(2-methyl-6-methylsulfonyl-3-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine

2-[4-[[4-(2-methyl-6-methylsulfonyl-3-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine (PubChem CID 66556985) has the molecular formula C24H31F3N4O3S and a molecular weight of 512.60 g/mol. Its IUPAC name is 2-[4-[[4-(2-methyl-6-methylsulfonyl-3-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[[4-(2-methyl-6-methylsulfonyl-3-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine
PubChem CID66556985
Molecular FormulaC24H31F3N4O3S
Molecular Weight512.60 g/mol
Exact Mass512.21
IUPAC Name2-[4-[[4-(2-methyl-6-methylsulfonyl-3-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine
SMILESCc1nc(S(C)(=O)=O)ccc1C1CCC(OCC2CCN(c3ncc(C(F)(F)F)cn3)CC2)CC1
InChIInChI=1S/C24H31F3N4O3S/c1-16-21(7-8-22(30-16)35(2,32)33)18-3-5-20(6-4-18)34-15-17-9-11-31(12-10-17)23-28-13-19(14-29-23)24(25,26)27/h7-8,13-14,17-18,20H,3-6,9-12,15H2,1-2H3
InChIKeyVHSFWDHDNNLUNB-UHFFFAOYSA-N
XLogP4.56
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-methyl-6-methylsulfonyl-3-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-[[4-(2-methyl-6-methylsulfonyl-3-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine (CID 66556985) is 2-[4-[[4-(2-methyl-6-methylsulfonyl-3-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-[[4-(2-methyl-6-methylsulfonyl-3-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-[[4-(2-methyl-6-methylsulfonyl-3-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine is Cc1nc(S(C)(=O)=O)ccc1C1CCC(OCC2CCN(c3ncc(C(F)(F)F)cn3)CC2)CC1.
What is the InChIKey of 2-[4-[[4-(2-methyl-6-methylsulfonyl-3-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine?
The InChIKey is VHSFWDHDNNLUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O3S/c1-16-21(7-8-22(30-16)35(2,32)33)18-3-5-20(6-4-18)34-15-17-9-11-31(12-10-17)23-28-13-19(14-29-23)24(25,26)27/h7-8,13-14,17-18,20H,3-6,9-12,15H2,1-2H3.
What are the key properties of 2-[4-[[4-(2-methyl-6-methylsulfonyl-3-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine?
2-[4-[[4-(2-methyl-6-methylsulfonyl-3-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine has a molecular weight of 512.60 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-methyl-6-methylsulfonyl-3-pyridinyl)cyclohexyl]oxymethyl]piperidin-1-yl]-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 66556985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).