N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C17H18F3N7O2S2 — CID 171468876

IUPACN-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4nccs4)n3)CC2)c1
InChIInChI=1S/C17H18F3N7O2S2/c1-26-9-13(23-10-26)31(28,29)27-5-2-11(3-6-27)24-16-22-8-12(17(18,19)20)14(25-16)15-21-4-7-30-15/h4,7-11H,2-3,5-6H2,1H3,(H,22,24,25)
InChIKeySSBUGBDZBBETMN-UHFFFAOYSA-N
MW473.51 g/mol
LogP2.62
Rot. Bonds5

About N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 171468876) has the molecular formula C17H18F3N7O2S2 and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID171468876
Molecular FormulaC17H18F3N7O2S2
Molecular Weight473.51 g/mol
Exact Mass473.09
IUPAC NameN-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4nccs4)n3)CC2)c1
InChIInChI=1S/C17H18F3N7O2S2/c1-26-9-13(23-10-26)31(28,29)27-5-2-11(3-6-27)24-16-22-8-12(17(18,19)20)14(25-16)15-21-4-7-30-15/h4,7-11H,2-3,5-6H2,1H3,(H,22,24,25)
InChIKeySSBUGBDZBBETMN-UHFFFAOYSA-N
XLogP2.62
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 171468876) is N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(-c4nccs4)n3)CC2)c1.
What is the InChIKey of N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is SSBUGBDZBBETMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N7O2S2/c1-26-9-13(23-10-26)31(28,29)27-5-2-11(3-6-27)24-16-22-8-12(17(18,19)20)14(25-16)15-21-4-7-30-15/h4,7-11H,2-3,5-6H2,1H3,(H,22,24,25).
What are the key properties of N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 473.51 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-(1,3-thiazol-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 171468876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).