4-(1-cyclohexylpyrazol-4-yl)-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C20H27F3N6O2S — CID 155688639

IUPAC4-(1-cyclohexylpyrazol-4-yl)-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(C4CCCCC4)c3)n2)CC1
InChIInChI=1S/C20H27F3N6O2S/c1-32(30,31)28-9-7-15(8-10-28)26-19-24-12-17(20(21,22)23)18(27-19)14-11-25-29(13-14)16-5-3-2-4-6-16/h11-13,15-16H,2-10H2,1H3,(H,24,26,27)
InChIKeyWLZKCCYFHBISQS-UHFFFAOYSA-N
MW472.54 g/mol
LogP3.70
Rot. Bonds5

About 4-(1-cyclohexylpyrazol-4-yl)-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

4-(1-cyclohexylpyrazol-4-yl)-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688639) has the molecular formula C20H27F3N6O2S and a molecular weight of 472.54 g/mol. Its IUPAC name is 4-(1-cyclohexylpyrazol-4-yl)-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-cyclohexylpyrazol-4-yl)-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155688639
Molecular FormulaC20H27F3N6O2S
Molecular Weight472.54 g/mol
Exact Mass472.19
IUPAC Name4-(1-cyclohexylpyrazol-4-yl)-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(C4CCCCC4)c3)n2)CC1
InChIInChI=1S/C20H27F3N6O2S/c1-32(30,31)28-9-7-15(8-10-28)26-19-24-12-17(20(21,22)23)18(27-19)14-11-25-29(13-14)16-5-3-2-4-6-16/h11-13,15-16H,2-10H2,1H3,(H,24,26,27)
InChIKeyWLZKCCYFHBISQS-UHFFFAOYSA-N
XLogP3.70
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclohexylpyrazol-4-yl)-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-(1-cyclohexylpyrazol-4-yl)-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688639) is 4-(1-cyclohexylpyrazol-4-yl)-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-(1-cyclohexylpyrazol-4-yl)-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-(1-cyclohexylpyrazol-4-yl)-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(C4CCCCC4)c3)n2)CC1.
What is the InChIKey of 4-(1-cyclohexylpyrazol-4-yl)-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is WLZKCCYFHBISQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N6O2S/c1-32(30,31)28-9-7-15(8-10-28)26-19-24-12-17(20(21,22)23)18(27-19)14-11-25-29(13-14)16-5-3-2-4-6-16/h11-13,15-16H,2-10H2,1H3,(H,24,26,27).
What are the key properties of 4-(1-cyclohexylpyrazol-4-yl)-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
4-(1-cyclohexylpyrazol-4-yl)-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 472.54 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexylpyrazol-4-yl)-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).