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

C14H16ClF3N6O2S — CID 155688579

IUPAC4-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(Cl)n3)CC2)c1
InChIInChI=1S/C14H16ClF3N6O2S/c1-23-7-11(20-8-23)27(25,26)24-4-2-9(3-5-24)21-13-19-6-10(12(15)22-13)14(16,17)18/h6-9H,2-5H2,1H3,(H,19,21,22)
InChIKeyTUCUZXXAOBHKCO-UHFFFAOYSA-N
MW424.84 g/mol
LogP2.15
Rot. Bonds4

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

4-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 155688579) has the molecular formula C14H16ClF3N6O2S and a molecular weight of 424.84 g/mol. Its IUPAC name is 4-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID155688579
Molecular FormulaC14H16ClF3N6O2S
Molecular Weight424.84 g/mol
Exact Mass424.07
IUPAC Name4-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(Cl)n3)CC2)c1
InChIInChI=1S/C14H16ClF3N6O2S/c1-23-7-11(20-8-23)27(25,26)24-4-2-9(3-5-24)21-13-19-6-10(12(15)22-13)14(16,17)18/h6-9H,2-5H2,1H3,(H,19,21,22)
InChIKeyTUCUZXXAOBHKCO-UHFFFAOYSA-N
XLogP2.15
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 155688579) is 4-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C(F)(F)F)c(Cl)n3)CC2)c1.
What is the InChIKey of 4-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is TUCUZXXAOBHKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N6O2S/c1-23-7-11(20-8-23)27(25,26)24-4-2-9(3-5-24)21-13-19-6-10(12(15)22-13)14(16,17)18/h6-9H,2-5H2,1H3,(H,19,21,22).
What are the key properties of 4-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 424.84 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 155688579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).