N-(1-methylsulfonylpiperidin-4-yl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C16H18F6N6O2S — CID 155688518

IUPACN-(1-methylsulfonylpiperidin-4-yl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(CC(F)(F)F)c3)n2)CC1
InChIInChI=1S/C16H18F6N6O2S/c1-31(29,30)28-4-2-11(3-5-28)25-14-23-7-12(16(20,21)22)13(26-14)10-6-24-27(8-10)9-15(17,18)19/h6-8,11H,2-5,9H2,1H3,(H,23,25,26)
InChIKeyZORUMGHLMKWRPP-UHFFFAOYSA-N
MW472.42 g/mol
LogP2.76
Rot. Bonds5

About N-(1-methylsulfonylpiperidin-4-yl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

N-(1-methylsulfonylpiperidin-4-yl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688518) has the molecular formula C16H18F6N6O2S and a molecular weight of 472.42 g/mol. Its IUPAC name is N-(1-methylsulfonylpiperidin-4-yl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-methylsulfonylpiperidin-4-yl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155688518
Molecular FormulaC16H18F6N6O2S
Molecular Weight472.42 g/mol
Exact Mass472.11
IUPAC NameN-(1-methylsulfonylpiperidin-4-yl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(CC(F)(F)F)c3)n2)CC1
InChIInChI=1S/C16H18F6N6O2S/c1-31(29,30)28-4-2-11(3-5-28)25-14-23-7-12(16(20,21)22)13(26-14)10-6-24-27(8-10)9-15(17,18)19/h6-8,11H,2-5,9H2,1H3,(H,23,25,26)
InChIKeyZORUMGHLMKWRPP-UHFFFAOYSA-N
XLogP2.76
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylpiperidin-4-yl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(1-methylsulfonylpiperidin-4-yl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688518) is N-(1-methylsulfonylpiperidin-4-yl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(1-methylsulfonylpiperidin-4-yl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(1-methylsulfonylpiperidin-4-yl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CS(=O)(=O)N1CCC(Nc2ncc(C(F)(F)F)c(-c3cnn(CC(F)(F)F)c3)n2)CC1.
What is the InChIKey of N-(1-methylsulfonylpiperidin-4-yl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ZORUMGHLMKWRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6N6O2S/c1-31(29,30)28-4-2-11(3-5-28)25-14-23-7-12(16(20,21)22)13(26-14)10-6-24-27(8-10)9-15(17,18)19/h6-8,11H,2-5,9H2,1H3,(H,23,25,26).
What are the key properties of N-(1-methylsulfonylpiperidin-4-yl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
N-(1-methylsulfonylpiperidin-4-yl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 472.42 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylpiperidin-4-yl)-4-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).