2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-7,9-dihydropurin-8-one

C17H16F3N5O2 — CID 56675293

IUPAC2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-7,9-dihydropurin-8-one
SMILESO=c1[nH]c2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc2[nH]1
InChIInChI=1S/C17H16F3N5O2/c18-17(19,20)11-3-1-2-4-13(11)27-10-5-7-25(8-6-10)15-21-9-12-14(23-15)24-16(26)22-12/h1-4,9-10H,5-8H2,(H2,21,22,23,24,26)
InChIKeyADDGEJWTQLPRHJ-UHFFFAOYSA-N
MW379.34 g/mol
LogP2.71
Rot. Bonds3

About 2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-7,9-dihydropurin-8-one

2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-7,9-dihydropurin-8-one (PubChem CID 56675293) has the molecular formula C17H16F3N5O2 and a molecular weight of 379.34 g/mol. Its IUPAC name is 2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-7,9-dihydropurin-8-one.

Molecular Properties

Compound Name2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-7,9-dihydropurin-8-one
PubChem CID56675293
Molecular FormulaC17H16F3N5O2
Molecular Weight379.34 g/mol
Exact Mass379.13
IUPAC Name2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-7,9-dihydropurin-8-one
SMILESO=c1[nH]c2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc2[nH]1
InChIInChI=1S/C17H16F3N5O2/c18-17(19,20)11-3-1-2-4-13(11)27-10-5-7-25(8-6-10)15-21-9-12-14(23-15)24-16(26)22-12/h1-4,9-10H,5-8H2,(H2,21,22,23,24,26)
InChIKeyADDGEJWTQLPRHJ-UHFFFAOYSA-N
XLogP2.71
TPSA86.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-7,9-dihydropurin-8-one?
The IUPAC name of 2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-7,9-dihydropurin-8-one (CID 56675293) is 2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-7,9-dihydropurin-8-one.
What is the SMILES notation for 2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-7,9-dihydropurin-8-one?
The canonical SMILES for 2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-7,9-dihydropurin-8-one is O=c1[nH]c2cnc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc2[nH]1.
What is the InChIKey of 2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-7,9-dihydropurin-8-one?
The InChIKey is ADDGEJWTQLPRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2/c18-17(19,20)11-3-1-2-4-13(11)27-10-5-7-25(8-6-10)15-21-9-12-14(23-15)24-16(26)22-12/h1-4,9-10H,5-8H2,(H2,21,22,23,24,26).
What are the key properties of 2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-7,9-dihydropurin-8-one?
2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-7,9-dihydropurin-8-one has a molecular weight of 379.34 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-7,9-dihydropurin-8-one is sourced from PubChem (CID 56675293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).