N-[2-(4-ethyl-3-methylpiperidin-4-yl)ethyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-amine

C21H26F4N4O — CID 118974504

IUPACN-[2-(4-ethyl-3-methylpiperidin-4-yl)ethyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCC1(CCNc2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CCNCC1C
InChIInChI=1S/C21H26F4N4O/c1-3-20(7-9-26-13-14(20)2)8-10-27-19-28-17(21(23,24)25)12-18(29-19)30-16-6-4-5-15(22)11-16/h4-6,11-12,14,26H,3,7-10,13H2,1-2H3,(H,27,28,29)
InChIKeyFCOORKYHBDIILU-UHFFFAOYSA-N
MW426.46 g/mol
LogP5.25
Rot. Bonds7

About N-[2-(4-ethyl-3-methylpiperidin-4-yl)ethyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-amine

N-[2-(4-ethyl-3-methylpiperidin-4-yl)ethyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 118974504) has the molecular formula C21H26F4N4O and a molecular weight of 426.46 g/mol. Its IUPAC name is N-[2-(4-ethyl-3-methylpiperidin-4-yl)ethyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(4-ethyl-3-methylpiperidin-4-yl)ethyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID118974504
Molecular FormulaC21H26F4N4O
Molecular Weight426.46 g/mol
Exact Mass426.20
IUPAC NameN-[2-(4-ethyl-3-methylpiperidin-4-yl)ethyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCC1(CCNc2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CCNCC1C
InChIInChI=1S/C21H26F4N4O/c1-3-20(7-9-26-13-14(20)2)8-10-27-19-28-17(21(23,24)25)12-18(29-19)30-16-6-4-5-15(22)11-16/h4-6,11-12,14,26H,3,7-10,13H2,1-2H3,(H,27,28,29)
InChIKeyFCOORKYHBDIILU-UHFFFAOYSA-N
XLogP5.25
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.46
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethyl-3-methylpiperidin-4-yl)ethyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[2-(4-ethyl-3-methylpiperidin-4-yl)ethyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-amine (CID 118974504) is N-[2-(4-ethyl-3-methylpiperidin-4-yl)ethyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-(4-ethyl-3-methylpiperidin-4-yl)ethyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[2-(4-ethyl-3-methylpiperidin-4-yl)ethyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-amine is CCC1(CCNc2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CCNCC1C.
What is the InChIKey of N-[2-(4-ethyl-3-methylpiperidin-4-yl)ethyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is FCOORKYHBDIILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N4O/c1-3-20(7-9-26-13-14(20)2)8-10-27-19-28-17(21(23,24)25)12-18(29-19)30-16-6-4-5-15(22)11-16/h4-6,11-12,14,26H,3,7-10,13H2,1-2H3,(H,27,28,29).
What are the key properties of N-[2-(4-ethyl-3-methylpiperidin-4-yl)ethyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-amine?
N-[2-(4-ethyl-3-methylpiperidin-4-yl)ethyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 426.46 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethyl-3-methylpiperidin-4-yl)ethyl]-4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 118974504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).